3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate

C32H44N2O10 — CID 11570830

About 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate

3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate (PubChem CID 11570830) has the molecular formula C32H44N2O10 and a molecular weight of 616.71 g/mol. Its IUPAC name is 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
• PubChem CID: 11570830
• Molecular Formula: C32H44N2O10
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.30
• IUPAC Name: 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(/C=C/C(=O)OCCCN2CCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C32H44N2O10/c1-37-25-19-23(20-26(38-2)30(25)41-5)9-10-29(35)43-17-7-11-33-13-15-34(16-14-33)12-8-18-44-32(36)24-21-27(39-3)31(42-6)28(22-24)40-4/h9-10,19-22H,7-8,11-18H2,1-6H3/b10-9+
• InChIKey: UPCKASFMIQLAMV-MDZDMXLPSA-N
• XLogP: 3.55
• TPSA: 114.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate?

The IUPAC name of 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate (CID 11570830) is 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate.

What is the SMILES notation for 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate?

The canonical SMILES for 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate is COc1cc(/C=C/C(=O)OCCCN2CCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.

What is the InChIKey of 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate?

The InChIKey is UPCKASFMIQLAMV-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H44N2O10/c1-37-25-19-23(20-26(38-2)30(25)41-5)9-10-29(35)43-17-7-11-33-13-15-34(16-14-33)12-8-18-44-32(36)24-21-27(39-3)31(42-6)28(22-24)40-4/h9-10,19-22H,7-8,11-18H2,1-6H3/b10-9+.

What are the key properties of 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate?

3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate has a molecular weight of 616.71 g/mol, XLogP of 3.55, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 11570830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).