CAS 71990-00-6 | (1,1'-biphenyl)-4-carboxylic acid, 4'-heptyl-, 4-(2-methylbutyl)phenyl ester | CAS Number 71990-00-6

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71990-00-6 | (1,1'-biphenyl)-4-carboxylic acid, 4'-heptyl-, 4-(2-methylbutyl)phenyl ester

CAS No: 71990-00-6 Catalog No: AG005EBN MDL No:

Product Description

Catalog Number:

AG005EBN

Chemical Name:

(1,1'-biphenyl)-4-carboxylic acid, 4'-heptyl-, 4-(2-methylbutyl)phenyl ester

CAS Number:

71990-00-6

Molecular Formula:

C31H38O2

Molecular Weight:

442.6322

IUPAC Name:

1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

InChI:

InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3

InChI Key:

ZDXGFIXMPOUDFF-UHFFFAOYSA-N

SMILES:

CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C

Properties

Complexity:

472

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

315.22g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

315.457g/mol

Monoisotopic Mass:

315.22g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

43.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.9

Literature

Title	Journal
Identification of the three-dimensional pharmacophore of kappa-opioid receptor agonists.	Bioorganic & medicinal chemistry 20100615
Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain.	Bioorganic & medicinal chemistry 20091001