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114624-65-6 | Benzoic acid, 3-[[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]methyl]-
CAS No: 114624-65-6 Catalog No: AG000EVK MDL No:
Product Description
Catalog Number:
AG000EVK
Chemical Name:
Benzoic acid, 3-[[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]methyl]-
CAS Number:
114624-65-6
Molecular Formula:
C25H25ClN2O2
Molecular Weight:
420.9312
IUPAC Name:
3-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]benzoic acid
InChI:
InChI=1S/C25H25ClN2O2/c26-23-11-9-21(10-12-23)24(20-6-2-1-3-7-20)28-15-13-27(14-16-28)18-19-5-4-8-22(17-19)25(29)30/h1-12,17,24H,13-16,18H2,(H,29,30)
InChI Key:
ICTBLISEZGZTOH-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C(=O)O
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.16g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
420.937g/mol
Monoisotopic Mass:
420.16g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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