3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate

C33H47NO10 — CID 155539307

About 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate

3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate (PubChem CID 155539307) has the molecular formula C33H47NO10 and a molecular weight of 617.74 g/mol. Its IUPAC name is 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate
• PubChem CID: 155539307
• Molecular Formula: C33H47NO10
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.32
• IUPAC Name: 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(/C=C/C(=O)OCCCCCCCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
• InChI: InChI=1S/C33H47NO10/c1-34(17-13-19-44-33(36)25-22-28(39-4)32(42-7)29(23-25)40-5)16-11-9-8-10-12-18-43-30(35)15-14-24-20-26(37-2)31(41-6)27(21-24)38-3/h14-15,20-23H,8-13,16-19H2,1-7H3/b15-14+
• InChIKey: SOGJAKADFIGMQE-CCEZHUSRSA-N
• XLogP: 5.42
• TPSA: 111.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate?

The IUPAC name of 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate (CID 155539307) is 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate.

What is the SMILES notation for 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate?

The canonical SMILES for 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate is COc1cc(/C=C/C(=O)OCCCCCCCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.

What is the InChIKey of 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate?

The InChIKey is SOGJAKADFIGMQE-CCEZHUSRSA-N. The full InChI is InChI=1S/C33H47NO10/c1-34(17-13-19-44-33(36)25-22-28(39-4)32(42-7)29(23-25)40-5)16-11-9-8-10-12-18-43-30(35)15-14-24-20-26(37-2)31(41-6)27(21-24)38-3/h14-15,20-23H,8-13,16-19H2,1-7H3/b15-14+.

What are the key properties of 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate?

3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate has a molecular weight of 617.74 g/mol, XLogP of 5.42, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 155539307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).