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131362-18-0 | Acetic acid, 2-[3-[2-(3,4-diphenyl-1H-pyrazol-1-yl)ethyl]phenoxy]-
CAS No: 131362-18-0 Catalog No: AG000W0S MDL No:
Product Description
Catalog Number:
AG000W0S
Chemical Name:
Acetic acid, 2-[3-[2-(3,4-diphenyl-1H-pyrazol-1-yl)ethyl]phenoxy]-
CAS Number:
131362-18-0
Molecular Formula:
C25H22N2O3
Molecular Weight:
398.4538
IUPAC Name:
2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid
InChI:
InChI=1S/C25H22N2O3/c28-24(29)18-30-22-13-7-8-19(16-22)14-15-27-17-23(20-9-3-1-4-10-20)25(26-27)21-11-5-2-6-12-21/h1-13,16-17H,14-15,18H2,(H,28,29)
InChI Key:
BTFRTIRRPBIYAG-UHFFFAOYSA-N
SMILES:
OC(=O)COc1cccc(c1)CCn1cc(c(n1)c1ccccc1)c1ccccc1
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.163g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.462g/mol
Monoisotopic Mass:
398.163g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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