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

C33H27FN2O5 — CID 22787211

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

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787211) has the molecular formula C33H27FN2O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787211
• Molecular Formula: C33H27FN2O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)c(OC)c1
• InChI: InChI=1S/C33H27FN2O5/c1-40-28-18-13-25(31(21-28)41-2)20-29(36-32(38)24-6-4-3-5-7-24)33(39)35-27-16-11-23(12-17-27)30(37)19-10-22-8-14-26(34)15-9-22/h3-21H,1-2H3,(H,35,39)(H,36,38)/b19-10+,29-20-
• InChIKey: JLZLNDXIZNHWDK-BSJUGFSYSA-N
• XLogP: 6.15
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22787211) is N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)c(OC)c1.

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

The InChIKey is JLZLNDXIZNHWDK-BSJUGFSYSA-N. The full InChI is InChI=1S/C33H27FN2O5/c1-40-28-18-13-25(31(21-28)41-2)20-29(36-32(38)24-6-4-3-5-7-24)33(39)35-27-16-11-23(12-17-27)30(37)19-10-22-8-14-26(34)15-9-22/h3-21H,1-2H3,(H,35,39)(H,36,38)/b19-10+,29-20-.

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

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 550.59 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).