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

C30H22BrN3O3 — CID 22787818

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

N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22787818) has the molecular formula C30H22BrN3O3 and a molecular weight of 552.43 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22787818
• Molecular Formula: C30H22BrN3O3
• Molecular Weight: 552.43 g/mol
• Exact Mass: 551.08
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H22BrN3O3/c31-25-10-4-6-21(18-25)11-16-28(35)23-12-14-26(15-13-23)33-30(37)27(19-22-7-5-17-32-20-22)34-29(36)24-8-2-1-3-9-24/h1-20H,(H,33,37)(H,34,36)/b16-11+,27-19-
• InChIKey: ZYEGGBXNTGRNSQ-XAINLQMPSA-N
• XLogP: 6.15
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.43
LogP ≤ 5	6.15
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-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22787818) is N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)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-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1.

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

The InChIKey is ZYEGGBXNTGRNSQ-XAINLQMPSA-N. The full InChI is InChI=1S/C30H22BrN3O3/c31-25-10-4-6-21(18-25)11-16-28(35)23-12-14-26(15-13-23)33-30(37)27(19-22-7-5-17-32-20-22)34-29(36)24-8-2-1-3-9-24/h1-20H,(H,33,37)(H,34,36)/b16-11+,27-19-.

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

N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 552.43 g/mol, XLogP of 6.15, 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-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).