methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate

C35H32N4O6 — CID 166667370

IUPACmethyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C1CC1)n2-c1ccc(OC)cc1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1
InChIInChI=1S/C19H18N2O3.C16H14N2O3/c1-23-15-8-6-14(7-9-15)21-17-10-5-13(19(22)24-2)11-16(17)20-18(21)12-3-4-12;1-20-13-6-4-12(5-7-13)18-10-17-14-9-11(16(19)21-2)3-8-15(14)18/h5-12H,3-4H2,1-2H3;3-10H,1-2H3
InChIKeyMJOSDUYCJLLHTF-UHFFFAOYSA-N
MW604.66 g/mol
LogP6.52
Rot. Bonds7

About methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate

methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate (PubChem CID 166667370) has the molecular formula C35H32N4O6 and a molecular weight of 604.66 g/mol. Its IUPAC name is methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate
PubChem CID166667370
Molecular FormulaC35H32N4O6
Molecular Weight604.66 g/mol
Exact Mass604.23
IUPAC Namemethyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C1CC1)n2-c1ccc(OC)cc1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1
InChIInChI=1S/C19H18N2O3.C16H14N2O3/c1-23-15-8-6-14(7-9-15)21-17-10-5-13(19(22)24-2)11-16(17)20-18(21)12-3-4-12;1-20-13-6-4-12(5-7-13)18-10-17-14-9-11(16(19)21-2)3-8-15(14)18/h5-12H,3-4H2,1-2H3;3-10H,1-2H3
InChIKeyMJOSDUYCJLLHTF-UHFFFAOYSA-N
XLogP6.52
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate (CID 166667370) is methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C1CC1)n2-c1ccc(OC)cc1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1.
What is the InChIKey of methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate?
The InChIKey is MJOSDUYCJLLHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C16H14N2O3/c1-23-15-8-6-14(7-9-15)21-17-10-5-13(19(22)24-2)11-16(17)20-18(21)12-3-4-12;1-20-13-6-4-12(5-7-13)18-10-17-14-9-11(16(19)21-2)3-8-15(14)18/h5-12H,3-4H2,1-2H3;3-10H,1-2H3.
What are the key properties of methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate?
methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate has a molecular weight of 604.66 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166667370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).