2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

C30H25N3O4 — CID 122182181

IUPAC2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)cc1
InChIInChI=1S/C30H25N3O4/c1-18-15-26(30(35)36)28-27(16-18)32-29(33-28)23-7-5-21(6-8-23)22-9-13-25(14-10-22)37-17-20-3-11-24(12-4-20)31-19(2)34/h3-16H,17H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyTVWOQSNTZUUFGW-UHFFFAOYSA-N
MW491.55 g/mol
LogP6.44
Rot. Bonds7

About 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 122182181) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID122182181
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)cc1
InChIInChI=1S/C30H25N3O4/c1-18-15-26(30(35)36)28-27(16-18)32-29(33-28)23-7-5-21(6-8-23)22-9-13-25(14-10-22)37-17-20-3-11-24(12-4-20)31-19(2)34/h3-16H,17H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyTVWOQSNTZUUFGW-UHFFFAOYSA-N
XLogP6.44
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 122182181) is 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is CC(=O)Nc1ccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is TVWOQSNTZUUFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-18-15-26(30(35)36)28-27(16-18)32-29(33-28)23-7-5-21(6-8-23)22-9-13-25(14-10-22)37-17-20-3-11-24(12-4-20)31-19(2)34/h3-16H,17H2,1-2H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 122182181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).