(E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C32H36N2O6 — CID 19421663

About (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 19421663) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 19421663
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: CCCOc1cccc(/C(=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2ccccc2)c1
• InChI: InChI=1S/C32H36N2O6/c1-5-18-40-26-13-9-12-24(19-26)27(23-10-7-6-8-11-23)22-30(35)33-14-16-34(17-15-33)32(36)25-20-28(37-2)31(39-4)29(21-25)38-3/h6-13,19-22H,5,14-18H2,1-4H3/b27-22+
• InChIKey: KFWIOPZGDCPKMW-HPNDGRJYSA-N
• XLogP: 4.92
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 19421663) is (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is CCCOc1cccc(/C(=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2ccccc2)c1.

What is the InChIKey of (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KFWIOPZGDCPKMW-HPNDGRJYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-5-18-40-26-13-9-12-24(19-26)27(23-10-7-6-8-11-23)22-30(35)33-14-16-34(17-15-33)32(36)25-20-28(37-2)31(39-4)29(21-25)38-3/h6-13,19-22H,5,14-18H2,1-4H3/b27-22+.

What are the key properties of (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

(E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 544.65 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19421663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).