2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H28ClN3O3 — CID 25112617

IUPAC2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H28ClN3O3/c1-2-3-8-30-35-28-19-25(34-31(37)23-13-15-24(33)16-14-23)17-18-29(28)36(30)20-21-9-11-22(12-10-21)26-6-4-5-7-27(26)32(38)39/h4-7,9-19H,2-3,8,20H2,1H3,(H,34,37)(H,38,39)
InChIKeyPXBAOTYXWNQOAM-UHFFFAOYSA-N
MW538.05 g/mol
LogP7.70
Rot. Bonds9

About 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 25112617) has the molecular formula C32H28ClN3O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID25112617
Molecular FormulaC32H28ClN3O3
Molecular Weight538.05 g/mol
Exact Mass537.18
IUPAC Name2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H28ClN3O3/c1-2-3-8-30-35-28-19-25(34-31(37)23-13-15-24(33)16-14-23)17-18-29(28)36(30)20-21-9-11-22(12-10-21)26-6-4-5-7-27(26)32(38)39/h4-7,9-19H,2-3,8,20H2,1H3,(H,34,37)(H,38,39)
InChIKeyPXBAOTYXWNQOAM-UHFFFAOYSA-N
XLogP7.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 25112617) is 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PXBAOTYXWNQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O3/c1-2-3-8-30-35-28-19-25(34-31(37)23-13-15-24(33)16-14-23)17-18-29(28)36(30)20-21-9-11-22(12-10-21)26-6-4-5-7-27(26)32(38)39/h4-7,9-19H,2-3,8,20H2,1H3,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 538.05 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-[(4-chlorobenzoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 25112617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).