N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C28H30N2O8 — CID 3335364

About N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 3335364) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 3335364
• Molecular Formula: C28H30N2O8
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
• InChI: InChI=1S/C28H30N2O8/c1-33-21-13-17(14-22(34-2)25(21)37-5)12-20(30-27(31)18-10-8-7-9-11-18)28(32)29-19-15-23(35-3)26(38-6)24(16-19)36-4/h7-16H,1-6H3,(H,29,32)(H,30,31)
• InChIKey: PJMZEVFMGSXOAJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 3335364) is N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.

What is the InChIKey of N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is PJMZEVFMGSXOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-33-21-13-17(14-22(34-2)25(21)37-5)12-20(30-27(31)18-10-8-7-9-11-18)28(32)29-19-15-23(35-3)26(38-6)24(16-19)36-4/h7-16H,1-6H3,(H,29,32)(H,30,31).

What are the key properties of N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 522.55 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3335364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).