[5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate

C25H28O6 — CID 18178818

About [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate

[5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate (PubChem CID 18178818) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate.

Molecular Properties

• Compound Name: [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate
• PubChem CID: 18178818
• Molecular Formula: C25H28O6
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.19
• IUPAC Name: [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate
• SMILES: C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OCOC)cc2)c(OC)cc1OC(C)=O
• InChI: InChI=1S/C25H28O6/c1-7-25(3,4)21-14-19(23(29-6)15-24(21)31-17(2)26)10-13-22(27)18-8-11-20(12-9-18)30-16-28-5/h7-15H,1,16H2,2-6H3/b13-10+
• InChIKey: MPVZSXAJESKWOS-JLHYYAGUSA-N
• XLogP: 4.96
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate?

The IUPAC name of [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate (CID 18178818) is [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate.

What is the SMILES notation for [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate?

The canonical SMILES for [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate is C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OCOC)cc2)c(OC)cc1OC(C)=O.

What is the InChIKey of [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate?

The InChIKey is MPVZSXAJESKWOS-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H28O6/c1-7-25(3,4)21-14-19(23(29-6)15-24(21)31-17(2)26)10-13-22(27)18-8-11-20(12-9-18)30-16-28-5/h7-15H,1,16H2,2-6H3/b13-10+.

What are the key properties of [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate?

[5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate has a molecular weight of 424.49 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate is sourced from PubChem (CID 18178818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).