(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide

C28H39NO5 — CID 121432743

About (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide

(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 121432743) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide
• PubChem CID: 121432743
• Molecular Formula: C28H39NO5
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.28
• IUPAC Name: (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide
• SMILES: CCCCOc1cc(CCNC(=O)/C=C/c2cc(OCCCC)c(OC)cc2C)ccc1OC
• InChI: InChI=1S/C28H39NO5/c1-6-8-16-33-26-19-22(10-12-24(26)31-4)14-15-29-28(30)13-11-23-20-27(34-17-9-7-2)25(32-5)18-21(23)3/h10-13,18-20H,6-9,14-17H2,1-5H3,(H,29,30)/b13-11+
• InChIKey: JLWLPCJSPAHCES-ACCUITESSA-N
• XLogP: 5.74
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide (CID 121432743) is (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide is CCCCOc1cc(CCNC(=O)/C=C/c2cc(OCCCC)c(OC)cc2C)ccc1OC.

What is the InChIKey of (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide?

The InChIKey is JLWLPCJSPAHCES-ACCUITESSA-N. The full InChI is InChI=1S/C28H39NO5/c1-6-8-16-33-26-19-22(10-12-24(26)31-4)14-15-29-28(30)13-11-23-20-27(34-17-9-7-2)25(32-5)18-21(23)3/h10-13,18-20H,6-9,14-17H2,1-5H3,(H,29,30)/b13-11+.

What are the key properties of (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide?

(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 469.62 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 121432743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).