(E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

C16H12FN3O2 — CID 2416567

IUPAC(E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H12FN3O2/c17-11-4-1-10(2-5-11)3-8-15(21)18-12-6-7-13-14(9-12)20-16(22)19-13/h1-9H,(H,18,21)(H2,19,20,22)/b8-3+
InChIKeyORMPJHSTSLDCHW-FPYGCLRLSA-N
MW297.29 g/mol
LogP2.65
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (PubChem CID 2416567) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
PubChem CID2416567
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name(E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H12FN3O2/c17-11-4-1-10(2-5-11)3-8-15(21)18-12-6-7-13-14(9-12)20-16(22)19-13/h1-9H,(H,18,21)(H2,19,20,22)/b8-3+
InChIKeyORMPJHSTSLDCHW-FPYGCLRLSA-N
XLogP2.65
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-{[(4-fluorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 590528
5-{[(2-fluorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 3162122
3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
CID 2349729
2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-2-oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-acetamide
CID 10157570
1-Cyclohexylmethyl-5-(2,4-difluoro-phenylamino)-1,3-dihydro-benzoimidazol-2-one
CID 16721052
6-anilino-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazol-2-one
CID 21937728
6-anilino-3-benzyl-1H-benzimidazol-2-one
CID 21937745
3-(cyclohexylmethyl)-6-(3-fluoroanilino)-1H-benzimidazol-2-one
CID 21937750
3-(cyclohexylmethyl)-6-(2-fluoroanilino)-1H-benzimidazol-2-one
CID 21937772
3-(cyclohexylmethyl)-6-(3,4-difluoroanilino)-1H-benzimidazol-2-one
CID 21937884
3-(cyclohexylmethyl)-6-(4-fluoroanilino)-1H-benzimidazol-2-one
CID 21937906
3-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-one
CID 962314

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (CID 2416567) is (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The InChIKey is ORMPJHSTSLDCHW-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H12FN3O2/c17-11-4-1-10(2-5-11)3-8-15(21)18-12-6-7-13-14(9-12)20-16(22)19-13/h1-9H,(H,18,21)(H2,19,20,22)/b8-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide has a molecular weight of 297.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 2416567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).