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

C17H15FN2O3 — CID 1484095

IUPACethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2cccc(F)c2)c2ccccc21
InChIInChI=1S/C17H15FN2O3/c1-2-23-17(22)20-15-9-4-3-8-14(15)19(16(20)21)11-12-6-5-7-13(18)10-12/h3-10H,2,11H2,1H3
InChIKeyFYCGQXKYDSAHRR-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.99
Rot. Bonds3

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

ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 1484095) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
PubChem CID1484095
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Nameethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2cccc(F)c2)c2ccccc21
InChIInChI=1S/C17H15FN2O3/c1-2-23-17(22)20-15-9-4-3-8-14(15)19(16(20)21)11-12-6-5-7-13(18)10-12/h3-10H,2,11H2,1H3
InChIKeyFYCGQXKYDSAHRR-UHFFFAOYSA-N
XLogP2.99
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate (CID 1484095) is ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate is CCOC(=O)n1c(=O)n(Cc2cccc(F)c2)c2ccccc21.
What is the InChIKey of ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is FYCGQXKYDSAHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-2-23-17(22)20-15-9-4-3-8-14(15)19(16(20)21)11-12-6-5-7-13(18)10-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 1484095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).