N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide

C28H24N2O4 — CID 21159287

About N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide

N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide (PubChem CID 21159287) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
• PubChem CID: 21159287
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C(=O)/C=C\c2ccc(/C=C\C(=O)c3cccc(NC(C)=O)c3)cc2)c1
• InChI: InChI=1S/C28H24N2O4/c1-19(31)29-25-7-3-5-23(17-25)27(33)15-13-21-9-11-22(12-10-21)14-16-28(34)24-6-4-8-26(18-24)30-20(2)32/h3-18H,1-2H3,(H,29,31)(H,30,32)/b15-13-,16-14-
• InChIKey: RHKBJYAGDNAXPQ-VMNXYWKNSA-N
• XLogP: 5.40
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.40
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-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide?

The IUPAC name of N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide (CID 21159287) is N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide?

The canonical SMILES for N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)/C=C\c2ccc(/C=C\C(=O)c3cccc(NC(C)=O)c3)cc2)c1.

What is the InChIKey of N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide?

The InChIKey is RHKBJYAGDNAXPQ-VMNXYWKNSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-19(31)29-25-7-3-5-23(17-25)27(33)15-13-21-9-11-22(12-10-21)14-16-28(34)24-6-4-8-26(18-24)30-20(2)32/h3-18H,1-2H3,(H,29,31)(H,30,32)/b15-13-,16-14-.

What are the key properties of N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide?

N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide has a molecular weight of 452.51 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 21159287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).