6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate

C36H42O7 — CID 170647391

About 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 170647391) has the molecular formula C36H42O7 and a molecular weight of 586.73 g/mol. Its IUPAC name is 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 170647391
• Molecular Formula: C36H42O7
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.29
• IUPAC Name: 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OCCCCOC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1
• InChI: InChI=1S/C36H42O7/c1-28(2)36(38)43-27-7-5-4-6-24-40-33-19-13-30(14-20-33)31-15-21-34(22-16-31)41-25-8-9-26-42-35(37)23-12-29-10-17-32(39-3)18-11-29/h10-23H,1,4-9,24-27H2,2-3H3/b23-12+
• InChIKey: JDJVCQDRQWXVDA-FSJBWODESA-N
• XLogP: 7.84
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 170647391) is 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OCCCCOC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1.

What is the InChIKey of 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is JDJVCQDRQWXVDA-FSJBWODESA-N. The full InChI is InChI=1S/C36H42O7/c1-28(2)36(38)43-27-7-5-4-6-24-40-33-19-13-30(14-20-33)31-15-21-34(22-16-31)41-25-8-9-26-42-35(37)23-12-29-10-17-32(39-3)18-11-29/h10-23H,1,4-9,24-27H2,2-3H3/b23-12+.

What are the key properties of 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 586.73 g/mol, XLogP of 7.84, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 170647391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).