[4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate

C25H24O6 — CID 141105071

About [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate

[4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 141105071) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate
• PubChem CID: 141105071
• Molecular Formula: C25H24O6
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.16
• IUPAC Name: [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate
• SMILES: C=C(C)C=Cc1c(OC)ccc(C(=O)C=Cc2ccc(OC(C)=O)cc2)c1OC(C)=O
• InChI: InChI=1S/C25H24O6/c1-16(2)6-12-22-24(29-5)15-13-21(25(22)31-18(4)27)23(28)14-9-19-7-10-20(11-8-19)30-17(3)26/h6-15H,1H2,2-5H3
• InChIKey: RHOMVADTDSVSFE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate?

The IUPAC name of [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate (CID 141105071) is [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate.

What is the SMILES notation for [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate?

The canonical SMILES for [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate is C=C(C)C=Cc1c(OC)ccc(C(=O)C=Cc2ccc(OC(C)=O)cc2)c1OC(C)=O.

What is the InChIKey of [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate?

The InChIKey is RHOMVADTDSVSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-16(2)6-12-22-24(29-5)15-13-21(25(22)31-18(4)27)23(28)14-9-19-7-10-20(11-8-19)30-17(3)26/h6-15H,1H2,2-5H3.

What are the key properties of [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate?

[4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 420.46 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 141105071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).