4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid

C26H20N2O3 — CID 118894053

IUPAC4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc3cc(Cn4cnc5ccccc54)ccc3c2)ccc1C(=O)O
InChIInChI=1S/C26H20N2O3/c1-31-25-14-21(10-11-22(25)26(29)30)20-9-8-18-12-17(6-7-19(18)13-20)15-28-16-27-23-4-2-3-5-24(23)28/h2-14,16H,15H2,1H3,(H,29,30)
InChIKeyNJAJSZGYKGLMDY-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.61
Rot. Bonds5

About 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid

4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid (PubChem CID 118894053) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid
PubChem CID118894053
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc3cc(Cn4cnc5ccccc54)ccc3c2)ccc1C(=O)O
InChIInChI=1S/C26H20N2O3/c1-31-25-14-21(10-11-22(25)26(29)30)20-9-8-18-12-17(6-7-19(18)13-20)15-28-16-27-23-4-2-3-5-24(23)28/h2-14,16H,15H2,1H3,(H,29,30)
InChIKeyNJAJSZGYKGLMDY-UHFFFAOYSA-N
XLogP5.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzonitrile
CID 118894043
6-[4-(benzimidazol-1-ylmethyl)phenyl]-3-methoxynaphthalene-2-carbonitrile
CID 118894038
1-[4-[4-(benzimidazol-1-ylmethyl)phenyl]-2-methoxyphenyl]-N-methylmethanimine
CID 130177813
1-[(3-phenylphenyl)methyl]benzimidazole
CID 53320325
1-[[4-(3-imidazol-1-yl-4-methoxyphenyl)phenyl]methyl]benzimidazole
CID 86295969
2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 106793753
N-[2-(benzimidazol-1-yl)ethyl]-2,4-dimethoxybenzamide
CID 47069219
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
1-[(2,5-dimethoxyphenyl)methyl]benzimidazole
CID 139217669
2-[3-(benzimidazol-1-ylmethyl)phenoxy]ethanol;ethane
CID 142063366
4-[(6-methoxybenzimidazol-1-yl)methyl]benzoic acid
CID 100986935
[3-(benzimidazol-1-ylmethyl)-4-methoxyphenyl]methanamine
CID 62016875

Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid (CID 118894053) is 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid is COc1cc(-c2ccc3cc(Cn4cnc5ccccc54)ccc3c2)ccc1C(=O)O.
What is the InChIKey of 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid?
The InChIKey is NJAJSZGYKGLMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-31-25-14-21(10-11-22(25)26(29)30)20-9-8-18-12-17(6-7-19(18)13-20)15-28-16-27-23-4-2-3-5-24(23)28/h2-14,16H,15H2,1H3,(H,29,30).
What are the key properties of 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid?
4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid has a molecular weight of 408.46 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 118894053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).