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

C35H42N2O7 — CID 19421610

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

(E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 19421610) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 19421610
• Molecular Formula: C35H42N2O7
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.30
• IUPAC Name: (E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: CCCOc1ccc(/C(=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2ccccc2)cc1OCCC
• InChI: InChI=1S/C35H42N2O7/c1-6-19-43-29-14-13-26(21-30(29)44-20-7-2)28(25-11-9-8-10-12-25)24-33(38)36-15-17-37(18-16-36)35(39)27-22-31(40-3)34(42-5)32(23-27)41-4/h8-14,21-24H,6-7,15-20H2,1-5H3/b28-24+
• InChIKey: QQGSFEXJCIPHJV-ZZIIXHQDSA-N
• XLogP: 5.71
• TPSA: 86.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
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 (E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 19421610) is (E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is CCCOc1ccc(/C(=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2ccccc2)cc1OCCC.

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

The InChIKey is QQGSFEXJCIPHJV-ZZIIXHQDSA-N. The full InChI is InChI=1S/C35H42N2O7/c1-6-19-43-29-14-13-26(21-30(29)44-20-7-2)28(25-11-9-8-10-12-25)24-33(38)36-15-17-37(18-16-36)35(39)27-22-31(40-3)34(42-5)32(23-27)41-4/h8-14,21-24H,6-7,15-20H2,1-5H3/b28-24+.

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

(E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 602.73 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19421610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).