2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C32H28ClN3O4 — CID 154995949

IUPAC2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccc(OC)cc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H28ClN3O4/c1-3-8-26(19-9-5-4-6-10-19)36-31(37)20-13-15-22(24(17-20)32(38)39)29-23(11-7-12-25(29)33)30-34-27-16-14-21(40-2)18-28(27)35-30/h4-7,9-18,26H,3,8H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t26-/m1/s1
InChIKeyVXGFXZQNRXSRRQ-AREMUKBSSA-N
MW554.05 g/mol
LogP7.53
Rot. Bonds9

About 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154995949) has the molecular formula C32H28ClN3O4 and a molecular weight of 554.05 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID154995949
Molecular FormulaC32H28ClN3O4
Molecular Weight554.05 g/mol
Exact Mass553.18
IUPAC Name2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccc(OC)cc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H28ClN3O4/c1-3-8-26(19-9-5-4-6-10-19)36-31(37)20-13-15-22(24(17-20)32(38)39)29-23(11-7-12-25(29)33)30-34-27-16-14-21(40-2)18-28(27)35-30/h4-7,9-18,26H,3,8H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t26-/m1/s1
InChIKeyVXGFXZQNRXSRRQ-AREMUKBSSA-N
XLogP7.53
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154995949) is 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccc(OC)cc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is VXGFXZQNRXSRRQ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H28ClN3O4/c1-3-8-26(19-9-5-4-6-10-19)36-31(37)20-13-15-22(24(17-20)32(38)39)29-23(11-7-12-25(29)33)30-34-27-16-14-21(40-2)18-28(27)35-30/h4-7,9-18,26H,3,8H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t26-/m1/s1.
What are the key properties of 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 554.05 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154995949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).