N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

C35H32N2O7 — CID 22787372

About N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22787372) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22787372
• Molecular Formula: C35H32N2O7
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc1
• InChI: InChI=1S/C35H32N2O7/c1-41-28-17-10-23(11-18-28)20-29(37-34(39)26-8-6-5-7-9-26)35(40)36-27-15-13-25(14-16-27)30(38)19-12-24-21-31(42-2)33(44-4)32(22-24)43-3/h5-22H,1-4H3,(H,36,40)(H,37,39)/b19-12+,29-20-
• InChIKey: PEAREVYRXFDXSW-RXMKDHGPSA-N
• XLogP: 6.03
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 22787372) is N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc1.

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

The InChIKey is PEAREVYRXFDXSW-RXMKDHGPSA-N. The full InChI is InChI=1S/C35H32N2O7/c1-41-28-17-10-23(11-18-28)20-29(37-34(39)26-8-6-5-7-9-26)35(40)36-27-15-13-25(14-16-27)30(38)19-12-24-21-31(42-2)33(44-4)32(22-24)43-3/h5-22H,1-4H3,(H,36,40)(H,37,39)/b19-12+,29-20-.

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

N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 592.65 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).