6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate

C31H43NO10 — CID 155538004

About 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate

6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate (PubChem CID 155538004) has the molecular formula C31H43NO10 and a molecular weight of 589.68 g/mol. Its IUPAC name is 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate
• PubChem CID: 155538004
• Molecular Formula: C31H43NO10
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.29
• IUPAC Name: 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(/C=C/C(=O)OCCN(C)CCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
• InChI: InChI=1S/C31H43NO10/c1-32(15-17-41-28(33)13-12-22-18-24(35-2)29(39-6)25(19-22)36-3)14-10-8-9-11-16-42-31(34)23-20-26(37-4)30(40-7)27(21-23)38-5/h12-13,18-21H,8-11,14-17H2,1-7H3/b13-12+
• InChIKey: ATELXDWLTAAUAT-OUKQBFOZSA-N
• XLogP: 4.64
• TPSA: 111.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	4.64
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 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate?

The IUPAC name of 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate (CID 155538004) is 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate.

What is the SMILES notation for 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate?

The canonical SMILES for 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate is COc1cc(/C=C/C(=O)OCCN(C)CCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.

What is the InChIKey of 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate?

The InChIKey is ATELXDWLTAAUAT-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H43NO10/c1-32(15-17-41-28(33)13-12-22-18-24(35-2)29(39-6)25(19-22)36-3)14-10-8-9-11-16-42-31(34)23-20-26(37-4)30(40-7)27(21-23)38-5/h12-13,18-21H,8-11,14-17H2,1-7H3/b13-12+.

What are the key properties of 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate?

6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate has a molecular weight of 589.68 g/mol, XLogP of 4.64, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 155538004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).