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

C27H21N3O3 — CID 58073875

IUPAC6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccncc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C27H21N3O3/c1-17-14-23(27(31)32)25-24(15-17)29-26(30-25)21-4-2-19(3-5-21)20-6-8-22(9-7-20)33-16-18-10-12-28-13-11-18/h2-15H,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyIPXUOTMINPRLQO-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.88
Rot. Bonds6

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

6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073875) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58073875
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccncc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C27H21N3O3/c1-17-14-23(27(31)32)25-24(15-17)29-26(30-25)21-4-2-19(3-5-21)20-6-8-22(9-7-20)33-16-18-10-12-28-13-11-18/h2-15H,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyIPXUOTMINPRLQO-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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58073875) is 6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccncc5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is IPXUOTMINPRLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-17-14-23(27(31)32)25-24(15-17)29-26(30-25)21-4-2-19(3-5-21)20-6-8-22(9-7-20)33-16-18-10-12-28-13-11-18/h2-15H,16H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-[4-[4-(pyridin-4-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-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).