methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate

C22H17N3O4 — CID 56576163

IUPACmethyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)c1O
InChIInChI=1S/C22H17N3O4/c1-29-22(28)16-5-4-7-18(20(16)26)24-21(27)14-9-11-15(12-10-14)25-13-23-17-6-2-3-8-19(17)25/h2-13,26H,1H3,(H,24,27)
InChIKeyVPQCBQLNQBDKNC-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.77
Rot. Bonds4

About methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate

methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate (PubChem CID 56576163) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
PubChem CID56576163
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Namemethyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)c1O
InChIInChI=1S/C22H17N3O4/c1-29-22(28)16-5-4-7-18(20(16)26)24-21(27)14-9-11-15(12-10-14)25-13-23-17-6-2-3-8-19(17)25/h2-13,26H,1H3,(H,24,27)
InChIKeyVPQCBQLNQBDKNC-UHFFFAOYSA-N
XLogP3.77
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543092
methyl N-[3-[[4-(benzimidazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 87037290
4-(benzimidazol-1-yl)-N-(3-chloro-2-fluorophenyl)benzamide
CID 25352298
4-(benzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)benzamide
CID 17434692
methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
CID 56543320
N-[4-(benzimidazol-1-yl)phenyl]-2-methoxybenzamide
CID 46692672
methyl 2-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 56576232
methyl 2-hydroxy-3-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543187
4-[[4-(benzimidazol-1-yl)benzoyl]amino]-N-propylbenzamide
CID 55948136
N-[2-(benzimidazol-1-yl)phenyl]-4-hydroxy-3-methoxybenzamide
CID 118867964
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 78804591

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate (CID 56576163) is methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)c1O.
What is the InChIKey of methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate?
The InChIKey is VPQCBQLNQBDKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-29-22(28)16-5-4-7-18(20(16)26)24-21(27)14-9-11-15(12-10-14)25-13-23-17-6-2-3-8-19(17)25/h2-13,26H,1H3,(H,24,27).
What are the key properties of methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate?
methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate has a molecular weight of 387.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 56576163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).