ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate

C18H18N2O4 — CID 1484101

IUPACethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C18H18N2O4/c1-3-24-18(22)20-16-7-5-4-6-15(16)19(17(20)21)12-13-8-10-14(23-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyDOPADPSFGUKWDI-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.86
Rot. Bonds4

About ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate

ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 1484101) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate
PubChem CID1484101
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Nameethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C18H18N2O4/c1-3-24-18(22)20-16-7-5-4-6-15(16)19(17(20)21)12-13-8-10-14(23-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyDOPADPSFGUKWDI-UHFFFAOYSA-N
XLogP2.86
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate (CID 1484101) is ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate is CCOC(=O)n1c(=O)n(Cc2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is DOPADPSFGUKWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-3-24-18(22)20-16-7-5-4-6-15(16)19(17(20)21)12-13-8-10-14(23-2)11-9-13/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 1484101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).