6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

C27H21N3O3 — CID 58073804

IUPAC6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5cccnc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C27H21N3O3/c1-17-13-23(27(31)32)25-24(14-17)29-26(30-25)21-6-4-19(5-7-21)20-8-10-22(11-9-20)33-16-18-3-2-12-28-15-18/h2-15H,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyDEWWKDUKKRNWBO-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.88
Rot. Bonds6

About 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073804) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58073804
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5cccnc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C27H21N3O3/c1-17-13-23(27(31)32)25-24(14-17)29-26(30-25)21-6-4-19(5-7-21)20-8-10-22(11-9-20)33-16-18-3-2-12-28-15-18/h2-15H,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyDEWWKDUKKRNWBO-UHFFFAOYSA-N
XLogP5.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1H-Imidazol-2-yl)-2,4-dimethylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 25253713
CID 139035060
CID 139035060
3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-benzylchroman-6-carboxamide
CID 44563191
N-(5-(1H-benzo[d]imidazol-2-yl)-2-methylphenyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 68778068
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 9923564
2-(4-{2-[1-(4-methyl-benzyl)-piperidin-2-yl]-ethoxy}-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 11576384
2-{4-[1-(4-methyl-benzyl)-piperidin-4-ylmethoxy]-phenyl}-1H-benzoimidazole-5-carboxylic acid amide
CID 11597675
2-{4-[1-(4-methyl-benzyl)-piperidin-3-ylmethoxy]-phenyl}-1H-benzoimidazole-5-carboxylic acid amide
CID 11676846
1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15949381
2-[4-(Biphenyl-3-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956782

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58073804) is 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5cccnc5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is DEWWKDUKKRNWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-17-13-23(27(31)32)25-24(14-17)29-26(30-25)21-6-4-19(5-7-21)20-8-10-22(11-9-20)33-16-18-3-2-12-28-15-18/h2-15H,16H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).