[2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate

C26H30O6 — CID 123699850

About [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate

[2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate (PubChem CID 123699850) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
• PubChem CID: 123699850
• Molecular Formula: C26H30O6
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.20
• IUPAC Name: [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
• SMILES: COc1ccc(C=CC(=O)c2ccc(OC)c(C)c2OC(C)(C)C)cc1OC(=O)C1CC1
• InChI: InChI=1S/C26H30O6/c1-16-21(29-5)14-11-19(24(16)32-26(2,3)4)20(27)12-7-17-8-13-22(30-6)23(15-17)31-25(28)18-9-10-18/h7-8,11-15,18H,9-10H2,1-6H3
• InChIKey: BUSUMVGOEFJDCK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	5.40
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'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate?

The IUPAC name of [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate (CID 123699850) is [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate.

What is the SMILES notation for [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate?

The canonical SMILES for [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate is COc1ccc(C=CC(=O)c2ccc(OC)c(C)c2OC(C)(C)C)cc1OC(=O)C1CC1.

What is the InChIKey of [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate?

The InChIKey is BUSUMVGOEFJDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-16-21(29-5)14-11-19(24(16)32-26(2,3)4)20(27)12-7-17-8-13-22(30-6)23(15-17)31-25(28)18-9-10-18/h7-8,11-15,18H,9-10H2,1-6H3.

What are the key properties of [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate?

[2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate has a molecular weight of 438.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[3-[4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 123699850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).