N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

C38H30N2O4 — CID 22786855

About N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22786855) has the molecular formula C38H30N2O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22786855
• Molecular Formula: C38H30N2O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.22
• IUPAC Name: N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C38H30N2O4/c41-36(25-18-28-16-23-34(24-17-28)44-27-30-12-6-2-7-13-30)31-19-21-33(22-20-31)39-38(43)35(26-29-10-4-1-5-11-29)40-37(42)32-14-8-3-9-15-32/h1-26H,27H2,(H,39,43)(H,40,42)/b25-18+,35-26-
• InChIKey: WOILNGMBEFDUDZ-XSYXQQEPSA-N
• XLogP: 7.57
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 22786855) is N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.

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

The InChIKey is WOILNGMBEFDUDZ-XSYXQQEPSA-N. The full InChI is InChI=1S/C38H30N2O4/c41-36(25-18-28-16-23-34(24-17-28)44-27-30-12-6-2-7-13-30)31-19-21-33(22-20-31)39-38(43)35(26-29-10-4-1-5-11-29)40-37(42)32-14-8-3-9-15-32/h1-26H,27H2,(H,39,43)(H,40,42)/b25-18+,35-26-.

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

N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 578.67 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).