2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid

C30H25ClN2O3 — CID 11409363

IUPAC2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid
SMILESCc1cc(OCc2ccccc2C(=O)O)cc2c1nc(C)n2Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C30H25ClN2O3/c1-19-14-25(36-18-24-10-6-7-11-26(24)30(34)35)16-28-29(19)32-20(2)33(28)17-23-13-12-22(15-27(23)31)21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3,(H,34,35)
InChIKeyHBBBGQKRABPJTE-UHFFFAOYSA-N
MW496.99 g/mol
LogP7.30
Rot. Bonds7

About 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid

2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid (PubChem CID 11409363) has the molecular formula C30H25ClN2O3 and a molecular weight of 496.99 g/mol. Its IUPAC name is 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid
PubChem CID11409363
Molecular FormulaC30H25ClN2O3
Molecular Weight496.99 g/mol
Exact Mass496.16
IUPAC Name2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid
SMILESCc1cc(OCc2ccccc2C(=O)O)cc2c1nc(C)n2Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C30H25ClN2O3/c1-19-14-25(36-18-24-10-6-7-11-26(24)30(34)35)16-28-29(19)32-20(2)33(28)17-23-13-12-22(15-27(23)31)21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3,(H,34,35)
InChIKeyHBBBGQKRABPJTE-UHFFFAOYSA-N
XLogP7.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid (CID 11409363) is 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid is Cc1cc(OCc2ccccc2C(=O)O)cc2c1nc(C)n2Cc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid?
The InChIKey is HBBBGQKRABPJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O3/c1-19-14-25(36-18-24-10-6-7-11-26(24)30(34)35)16-28-29(19)32-20(2)33(28)17-23-13-12-22(15-27(23)31)21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid?
2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid has a molecular weight of 496.99 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chloro-4-phenylphenyl)methyl]-2,7-dimethylbenzimidazol-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11409363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).