[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate

C39H48O5 — CID 102308662

About [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate

[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate (PubChem CID 102308662) has the molecular formula C39H48O5 and a molecular weight of 596.81 g/mol. Its IUPAC name is [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
• PubChem CID: 102308662
• Molecular Formula: C39H48O5
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.35
• IUPAC Name: [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
• SMILES: CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(/C=C/C(=O)c3ccc(OC)cc3)c2)cc1
• InChI: InChI=1S/C39H48O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-30-43-36-24-18-32(19-25-36)21-29-39(41)44-37-17-15-16-33(31-37)20-28-38(40)34-22-26-35(42-2)27-23-34/h15-29,31H,3-14,30H2,1-2H3/b28-20+,29-21+
• InChIKey: ONJBJHHUXVFNHF-IABPKXMJSA-N
• XLogP: 10.29
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?

The IUPAC name of [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate (CID 102308662) is [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?

The canonical SMILES for [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(/C=C/C(=O)c3ccc(OC)cc3)c2)cc1.

What is the InChIKey of [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?

The InChIKey is ONJBJHHUXVFNHF-IABPKXMJSA-N. The full InChI is InChI=1S/C39H48O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-30-43-36-24-18-32(19-25-36)21-29-39(41)44-37-17-15-16-33(31-37)20-28-38(40)34-22-26-35(42-2)27-23-34/h15-29,31H,3-14,30H2,1-2H3/b28-20+,29-21+.

What are the key properties of [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?

[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate has a molecular weight of 596.81 g/mol, XLogP of 10.29, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102308662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).