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

C35H32N2O7 — CID 23094664

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

N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 23094664) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 23094664
• Molecular Formula: C35H32N2O7
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C/C(=O)c1ccc(NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C35H32N2O7/c1-41-30-13-9-8-10-25(30)16-19-29(38)24-14-17-27(18-15-24)36-35(40)28(37-34(39)26-11-6-5-7-12-26)20-23-21-31(42-2)33(44-4)32(22-23)43-3/h5-22H,1-4H3,(H,36,40)(H,37,39)/b19-16+,28-20-
• InChIKey: TUOXELVSPWUEOP-FYBVLACUSA-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)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 23094664) is N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1ccccc1/C=C/C(=O)c1ccc(NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)cc1.

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

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

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

N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)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)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).