Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate

C₃₂H₂₆O₃ — CID 101078310

About Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate

Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate (PubChem CID 101078310) has the molecular formula C₃₂H₂₆O₃ and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate.

Molecular Properties

• Compound Name: Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate
• PubChem CID: 101078310
• Molecular Formula: C₃₂H₂₆O₃
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.19
• IUPAC Name: methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate
• SMILES: COC(=O)C(=C(c1ccccc1)c1ccccc1)C1=C(c2ccccc2)c2ccccc2C1OC
• InChI: InChI=1S/C32H26O3/c1-34-31-26-21-13-12-20-25(26)28(24-18-10-5-11-19-24)29(31)30(32(33)35-2)27(22-14-6-3-7-15-22)23-16-8-4-9-17-23/h3-21,31H,1-2H3
• InChIKey: DBUKNBQWQGDHTN-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate?

The IUPAC name of Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate (CID 101078310) is methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate.

What is the SMILES notation for Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate?

The canonical SMILES for Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate is COC(=O)C(=C(c1ccccc1)c1ccccc1)C1=C(c2ccccc2)c2ccccc2C1OC.

What is the InChIKey of Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate?

The InChIKey is DBUKNBQWQGDHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O3/c1-34-31-26-21-13-12-20-25(26)28(24-18-10-5-11-19-24)29(31)30(32(33)35-2)27(22-14-6-3-7-15-22)23-16-8-4-9-17-23/h3-21,31H,1-2H3.

What are the key properties of Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate?

Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate has a molecular weight of 458.56 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(1-methoxy-3-phenyl-1H-inden-2-yl)-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 101078310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101078310 — identifiers, structure, computed properties (public domain)

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