[4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C32H34O6 — CID 145350911

About [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 145350911) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 145350911
• Molecular Formula: C32H34O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.24
• IUPAC Name: [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: C=C(C=O)CC(CCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1)OC
• InChI: InChI=1S/C32H34O6/c1-24(23-33)22-31(36-3)6-4-5-21-37-29-16-10-26(11-17-29)27-12-18-30(19-13-27)38-32(34)20-9-25-7-14-28(35-2)15-8-25/h7-20,23,31H,1,4-6,21-22H2,2-3H3/b20-9+
• InChIKey: OKHYVHXTVYGCML-AWQFTUOYSA-N
• XLogP: 6.69
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 145350911) is [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is C=C(C=O)CC(CCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1)OC.

What is the InChIKey of [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is OKHYVHXTVYGCML-AWQFTUOYSA-N. The full InChI is InChI=1S/C32H34O6/c1-24(23-33)22-31(36-3)6-4-5-21-37-29-16-10-26(11-17-29)27-12-18-30(19-13-27)38-32(34)20-9-25-7-14-28(35-2)15-8-25/h7-20,23,31H,1,4-6,21-22H2,2-3H3/b20-9+.

What are the key properties of [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

[4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 514.62 g/mol, XLogP of 6.69, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 145350911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).