N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C29H21FN2O4 — CID 22787618

About N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787618) has the molecular formula C29H21FN2O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787618
• Molecular Formula: C29H21FN2O4
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.15
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
• InChI: InChI=1S/C29H21FN2O4/c30-23-13-8-20(9-14-23)10-17-27(33)21-11-15-24(16-12-21)31-29(35)26(19-25-7-4-18-36-25)32-28(34)22-5-2-1-3-6-22/h1-19H,(H,31,35)(H,32,34)/b17-10+,26-19-
• InChIKey: WHNHPOOKHFDBQN-POPUKVKCSA-N
• XLogP: 5.72
• TPSA: 88.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 22787618) is N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is WHNHPOOKHFDBQN-POPUKVKCSA-N. The full InChI is InChI=1S/C29H21FN2O4/c30-23-13-8-20(9-14-23)10-17-27(33)21-11-15-24(16-12-21)31-29(35)26(19-25-7-4-18-36-25)32-28(34)22-5-2-1-3-6-22/h1-19H,(H,31,35)(H,32,34)/b17-10+,26-19-.

What are the key properties of N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 480.50 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).