N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C31H21BrCl2N2O3 — CID 23094729

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 23094729) has the molecular formula C31H21BrCl2N2O3 and a molecular weight of 620.33 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 23094729
• Molecular Formula: C31H21BrCl2N2O3
• Molecular Weight: 620.33 g/mol
• Exact Mass: 618.01
• IUPAC Name: N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H21BrCl2N2O3/c32-24-10-4-6-20(18-24)19-27(36-30(38)23-7-2-1-3-8-23)31(39)35-25-15-12-21(13-16-25)28(37)17-14-22-9-5-11-26(33)29(22)34/h1-19H,(H,35,39)(H,36,38)/b17-14+,27-19-
• InChIKey: OWKMCEGNJNEPQG-UMNNAPQRSA-N
• XLogP: 8.06
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.33
LogP ≤ 5	8.06
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-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 23094729) is N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1.

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

The InChIKey is OWKMCEGNJNEPQG-UMNNAPQRSA-N. The full InChI is InChI=1S/C31H21BrCl2N2O3/c32-24-10-4-6-20(18-24)19-27(36-30(38)23-7-2-1-3-8-23)31(39)35-25-15-12-21(13-16-25)28(37)17-14-22-9-5-11-26(33)29(22)34/h1-19H,(H,35,39)(H,36,38)/b17-14+,27-19-.

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 620.33 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).