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87849-05-6 | 2-Propenoic acid,3-[6-[1-hydroxy-1-(4-methylphenyl)-3-(1-pyrrolidinyl)propyl]-2-pyridinyl]-,methyl ester, (E)- (9CI)
CAS No: 87849-05-6 Catalog No: AG004EKR MDL No:
Product Description
Catalog Number:
AG004EKR
Chemical Name:
2-Propenoic acid,3-[6-[1-hydroxy-1-(4-methylphenyl)-3-(1-pyrrolidinyl)propyl]-2-pyridinyl]-,methyl ester, (E)- (9CI)
CAS Number:
87849-05-6
Molecular Formula:
C23H28N2O3
Molecular Weight:
380.4800
IUPAC Name:
methyl (E)-3-[6-[1-hydroxy-1-(4-methylphenyl)-3-pyrrolidin-1-ylpropyl]pyridin-2-yl]prop-2-enoate
InChI:
InChI=1S/C23H28N2O3/c1-18-8-10-19(11-9-18)23(27,14-17-25-15-3-4-16-25)21-7-5-6-20(24-21)12-13-22(26)28-2/h5-13,27H,3-4,14-17H2,1-2H3/b13-12+
InChI Key:
ZRPSDVVHVWUPEC-OUKQBFOZSA-N
SMILES:
COC(=O)/C=C/c1cccc(n1)C(c1ccc(cc1)C)(CCN1CCCC1)O
EC Number:
289-353-1
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
380.21g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
380.488g/mol
Monoisotopic Mass:
380.21g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
62.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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