N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C31H21BrClFN2O3 — CID 23094724

About N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 23094724) has the molecular formula C31H21BrClFN2O3 and a molecular weight of 603.88 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 23094724
• Molecular Formula: C31H21BrClFN2O3
• Molecular Weight: 603.88 g/mol
• Exact Mass: 602.04
• IUPAC Name: N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H21BrClFN2O3/c32-23-9-4-6-20(18-23)19-28(36-30(38)22-7-2-1-3-8-22)31(39)35-24-14-12-21(13-15-24)29(37)17-16-25-26(33)10-5-11-27(25)34/h1-19H,(H,35,39)(H,36,38)/b17-16+,28-19-
• InChIKey: FHDXANDLMXXIJU-FGQKXZLESA-N
• XLogP: 7.55
• 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	603.88
LogP ≤ 5	7.55
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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 23094724) is N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FHDXANDLMXXIJU-FGQKXZLESA-N. The full InChI is InChI=1S/C31H21BrClFN2O3/c32-23-9-4-6-20(18-23)19-28(36-30(38)22-7-2-1-3-8-22)31(39)35-24-14-12-21(13-15-24)29(37)17-16-25-26(33)10-5-11-27(25)34/h1-19H,(H,35,39)(H,36,38)/b17-16+,28-19-.

What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 603.88 g/mol, XLogP of 7.55, 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-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).