1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate

C17H14N2O4 — CID 90538186

IUPAC1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C17H14N2O4/c1-19-10-18-14-9-11(7-8-15(14)19)23-17(21)13-6-4-3-5-12(13)16(20)22-2/h3-10H,1-2H3
InChIKeyZFIBYHXUDXSFLC-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.58
Rot. Bonds3

About 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate

1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate (PubChem CID 90538186) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate
PubChem CID90538186
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C17H14N2O4/c1-19-10-18-14-9-11(7-8-15(14)19)23-17(21)13-6-4-3-5-12(13)16(20)22-2/h3-10H,1-2H3
InChIKeyZFIBYHXUDXSFLC-UHFFFAOYSA-N
XLogP2.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate
CID 90538249
(1-methylbenzimidazol-5-yl) 1-benzofuran-2-carboxylate
CID 71790638
(1-methylbenzimidazol-5-yl) N-(2-methoxyphenyl)carbamate
CID 90538276
(1-methylbenzimidazol-5-yl) N-ethylcarbamate
CID 90538309
(1-methylbenzimidazol-5-yl) 2-chloroacetate
CID 90538090
methyl 6-amino-1-methylbenzimidazole-5-carboxylate
CID 131279074
(1-methylbenzimidazol-5-yl) N-pentan-3-ylcarbamate
CID 90538291
(1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate
CID 90538160
methyl 1,6-dimethylbenzimidazole-5-carboxylate
CID 121006340
1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate
CID 67226310
(1-methylbenzimidazol-5-yl) 4-bromobutanoate
CID 90538196
(1-methylbenzimidazol-5-yl) N-(2,3-dimethoxyphenyl)carbamate
CID 90538292

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate (CID 90538186) is 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate?
The InChIKey is ZFIBYHXUDXSFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-19-10-18-14-9-11(7-8-15(14)19)23-17(21)13-6-4-3-5-12(13)16(20)22-2/h3-10H,1-2H3.
What are the key properties of 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate?
1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 90538186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).