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

C34H29BrN2O3 — CID 23094782

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

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 23094782) has the molecular formula C34H29BrN2O3 and a molecular weight of 593.52 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 23094782
• Molecular Formula: C34H29BrN2O3
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.14
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• SMILES: CC(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C34H29BrN2O3/c1-23(2)26-13-8-24(9-14-26)12-21-32(38)27-15-19-30(20-16-27)36-34(40)31(22-25-10-17-29(35)18-11-25)37-33(39)28-6-4-3-5-7-28/h3-23H,1-2H3,(H,36,40)(H,37,39)/b21-12+,31-22-
• InChIKey: FBPLQAAKSKGWRW-IGFOZBIYSA-N
• XLogP: 7.88
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 23094782) is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)cc1.

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

The InChIKey is FBPLQAAKSKGWRW-IGFOZBIYSA-N. The full InChI is InChI=1S/C34H29BrN2O3/c1-23(2)26-13-8-24(9-14-26)12-21-32(38)27-15-19-30(20-16-27)36-34(40)31(22-25-10-17-29(35)18-11-25)37-33(39)28-6-4-3-5-7-28/h3-23H,1-2H3,(H,36,40)(H,37,39)/b21-12+,31-22-.

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

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 593.52 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).