(E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide

C17H12FNO3 — CID 56835082

IUPAC(E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C17H12FNO3/c18-13-3-1-2-11(8-13)4-7-16(20)19-14-5-6-15-12(9-14)10-22-17(15)21/h1-9H,10H2,(H,19,20)/b7-4+
InChIKeyNEHVANBKPBPBSY-QPJJXVBHSA-N
MW297.29 g/mol
LogP3.15
Rot. Bonds3

About (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide (PubChem CID 56835082) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
PubChem CID56835082
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name(E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C17H12FNO3/c18-13-3-1-2-11(8-13)4-7-16(20)19-14-5-6-15-12(9-14)10-22-17(15)21/h1-9H,10H2,(H,19,20)/b7-4+
InChIKeyNEHVANBKPBPBSY-QPJJXVBHSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide (CID 56835082) is (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide?
The InChIKey is NEHVANBKPBPBSY-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-13-3-1-2-11(8-13)4-7-16(20)19-14-5-6-15-12(9-14)10-22-17(15)21/h1-9H,10H2,(H,19,20)/b7-4+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide has a molecular weight of 297.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 56835082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).