4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid

C26H20N2O3 — CID 146048349

IUPAC4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid
SMILESCc1ccc2c(c1)nc(-c1ccc(C(=O)O)cc1)n2Cc1ccc(O)c2ccccc12
InChIInChI=1S/C26H20N2O3/c1-16-6-12-23-22(14-16)27-25(17-7-9-18(10-8-17)26(30)31)28(23)15-19-11-13-24(29)21-5-3-2-4-20(19)21/h2-14,29H,15H2,1H3,(H,30,31)
InChIKeyGBZJWTLMHXDEED-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.62
Rot. Bonds4

About 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid

4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid (PubChem CID 146048349) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid
PubChem CID146048349
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid
SMILESCc1ccc2c(c1)nc(-c1ccc(C(=O)O)cc1)n2Cc1ccc(O)c2ccccc12
InChIInChI=1S/C26H20N2O3/c1-16-6-12-23-22(14-16)27-25(17-7-9-18(10-8-17)26(30)31)28(23)15-19-11-13-24(29)21-5-3-2-4-20(19)21/h2-14,29H,15H2,1H3,(H,30,31)
InChIKeyGBZJWTLMHXDEED-UHFFFAOYSA-N
XLogP5.62
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid (CID 146048349) is 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid is Cc1ccc2c(c1)nc(-c1ccc(C(=O)O)cc1)n2Cc1ccc(O)c2ccccc12.
What is the InChIKey of 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid?
The InChIKey is GBZJWTLMHXDEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-16-6-12-23-22(14-16)27-25(17-7-9-18(10-8-17)26(30)31)28(23)15-19-11-13-24(29)21-5-3-2-4-20(19)21/h2-14,29H,15H2,1H3,(H,30,31).
What are the key properties of 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid?
4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid has a molecular weight of 408.46 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-hydroxynaphthalen-1-yl)methyl]-5-methylbenzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 146048349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).