2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide

C16H13FN2O2 — CID 2187768

IUPAC2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide
SMILESNC(=O)c1ccccc1N/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O2/c17-12-7-5-11(6-8-12)15(20)9-10-19-14-4-2-1-3-13(14)16(18)21/h1-10,19H,(H2,18,21)/b10-9+
InChIKeyHWQCRIJNMSCDRM-MDZDMXLPSA-N
MW284.29 g/mol
LogP2.73
Rot. Bonds5

About 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide

2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 2187768) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide
PubChem CID2187768
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide
SMILESNC(=O)c1ccccc1N/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O2/c17-12-7-5-11(6-8-12)15(20)9-10-19-14-4-2-1-3-13(14)16(18)21/h1-10,19H,(H2,18,21)/b10-9+
InChIKeyHWQCRIJNMSCDRM-MDZDMXLPSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
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 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide (CID 2187768) is 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide is NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is HWQCRIJNMSCDRM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-12-7-5-11(6-8-12)15(20)9-10-19-14-4-2-1-3-13(14)16(18)21/h1-10,19H,(H2,18,21)/b10-9+.
What are the key properties of 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide?
2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 284.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 2187768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).