N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C30H22N4O5 — CID 22787788

About N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22787788) has the molecular formula C30H22N4O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22787788
• Molecular Formula: C30H22N4O5
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H22N4O5/c35-28(17-14-22-8-4-5-11-27(22)34(38)39)23-12-15-25(16-13-23)32-30(37)26(19-21-7-6-18-31-20-21)33-29(36)24-9-2-1-3-10-24/h1-20H,(H,32,37)(H,33,36)/b17-14+,26-19-
• InChIKey: PQYAMKLFMLIJMU-CNZVOFPNSA-N
• XLogP: 5.30
• TPSA: 131.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22787788) is N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is PQYAMKLFMLIJMU-CNZVOFPNSA-N. The full InChI is InChI=1S/C30H22N4O5/c35-28(17-14-22-8-4-5-11-27(22)34(38)39)23-12-15-25(16-13-23)32-30(37)26(19-21-7-6-18-31-20-21)33-29(36)24-9-2-1-3-10-24/h1-20H,(H,32,37)(H,33,36)/b17-14+,26-19-.

What are the key properties of N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 518.53 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).