methyl 3-phenylbenzimidazole-4-carboxylate

C15H12N2O2 — CID 5328487

IUPACmethyl 3-phenylbenzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2ncn(-c3ccccc3)c12
InChIInChI=1S/C15H12N2O2/c1-19-15(18)12-8-5-9-13-14(12)17(10-16-13)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyPYWIUZANPKGSGR-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.81
Rot. Bonds2

About methyl 3-phenylbenzimidazole-4-carboxylate

methyl 3-phenylbenzimidazole-4-carboxylate (PubChem CID 5328487) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-phenylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylbenzimidazole-4-carboxylate
PubChem CID5328487
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Namemethyl 3-phenylbenzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2ncn(-c3ccccc3)c12
InChIInChI=1S/C15H12N2O2/c1-19-15(18)12-8-5-9-13-14(12)17(10-16-13)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyPYWIUZANPKGSGR-UHFFFAOYSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Brd4770
CID 72193870
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
Methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-biphenyl-4-yl)methyl)-1H-benz-imidazole-7-carboxylate
CID 135723831
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Methyl 2-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956502
2-(1H-1,3-benzodiazol-1-yl)benzoic acid
CID 703493
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
1H-benzimidazole-4-carboxylic acid
CID 2771758
1-Methyl-1H-benzimidazole-5-carboxylic acid
CID 4913063

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 3-phenylbenzimidazole-4-carboxylate (CID 5328487) is methyl 3-phenylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-phenylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-phenylbenzimidazole-4-carboxylate is COC(=O)c1cccc2ncn(-c3ccccc3)c12.
What is the InChIKey of methyl 3-phenylbenzimidazole-4-carboxylate?
The InChIKey is PYWIUZANPKGSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-19-15(18)12-8-5-9-13-14(12)17(10-16-13)11-6-3-2-4-7-11/h2-10H,1H3.
What are the key properties of methyl 3-phenylbenzimidazole-4-carboxylate?
methyl 3-phenylbenzimidazole-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylbenzimidazole-4-carboxylate is sourced from PubChem (CID 5328487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).