[4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate

C25H24O4 — CID 121364402

About [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate

[4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate (PubChem CID 121364402) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate
• PubChem CID: 121364402
• Molecular Formula: C25H24O4
• Molecular Weight: 388.46 g/mol
• Exact Mass: 388.17
• IUPAC Name: [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate
• SMILES: COc1ccc(C(=C\C=C\C(C)=C\C=O)/C=C/c2ccc(OC(C)=O)cc2)cc1
• InChI: InChI=1S/C25H24O4/c1-19(17-18-26)5-4-6-22(23-11-15-24(28-3)16-12-23)10-7-21-8-13-25(14-9-21)29-20(2)27/h4-18H,1-3H3/b5-4+,10-7+,19-17+,22-6-
• InChIKey: XTEMIIBOFPHGPP-QSYJOQHBSA-N
• XLogP: 5.42
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.46
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate?

The IUPAC name of [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate (CID 121364402) is [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate.

What is the SMILES notation for [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate?

The canonical SMILES for [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate is COc1ccc(C(=C\C=C\C(C)=C\C=O)/C=C/c2ccc(OC(C)=O)cc2)cc1.

What is the InChIKey of [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate?

The InChIKey is XTEMIIBOFPHGPP-QSYJOQHBSA-N. The full InChI is InChI=1S/C25H24O4/c1-19(17-18-26)5-4-6-22(23-11-15-24(28-3)16-12-23)10-7-21-8-13-25(14-9-21)29-20(2)27/h4-18H,1-3H3/b5-4+,10-7+,19-17+,22-6-.

What are the key properties of [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate?

[4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate has a molecular weight of 388.46 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate is sourced from PubChem (CID 121364402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).