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

C33H38N2O7 — CID 19421688

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

(E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 19421688) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is (E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 19421688
• Molecular Formula: C33H38N2O7
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.27
• IUPAC Name: (E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: CCCOc1ccc(-c2cccc(/C=C/C(=O)N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)c2)cc1OC
• InChI: InChI=1S/C33H38N2O7/c1-6-18-42-27-12-11-25(20-28(27)38-2)24-9-7-8-23(19-24)10-13-31(36)34-14-16-35(17-15-34)33(37)26-21-29(39-3)32(41-5)30(22-26)40-4/h7-13,19-22H,6,14-18H2,1-5H3/b13-10+
• InChIKey: SPIGBEWWTDUDDL-JLHYYAGUSA-N
• XLogP: 5.17
• TPSA: 86.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	5.17
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-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 19421688) is (E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is CCCOc1ccc(-c2cccc(/C=C/C(=O)N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)c2)cc1OC.

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

The InChIKey is SPIGBEWWTDUDDL-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-6-18-42-27-12-11-25(20-28(27)38-2)24-9-7-8-23(19-24)10-13-31(36)34-14-16-35(17-15-34)33(37)26-21-29(39-3)32(41-5)30(22-26)40-4/h7-13,19-22H,6,14-18H2,1-5H3/b13-10+.

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

(E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 574.67 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19421688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).