methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate

C28H28O4 — CID 86344236

About methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate (PubChem CID 86344236) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
• PubChem CID: 86344236
• Molecular Formula: C28H28O4
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.20
• IUPAC Name: methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
• SMILES: COC(=O)c1c(/C=C/c2ccc(-c3ccccc3)cc2)cc(OC)c(CC=C(C)C)c1O
• InChI: InChI=1S/C28H28O4/c1-19(2)10-17-24-25(31-3)18-23(26(27(24)29)28(30)32-4)16-13-20-11-14-22(15-12-20)21-8-6-5-7-9-21/h5-16,18,29H,17H2,1-4H3/b16-13+
• InChIKey: HECKTTOYHHVADY-DTQAZKPQSA-N
• XLogP: 6.53
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate?

The IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate (CID 86344236) is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate.

What is the SMILES notation for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate?

The canonical SMILES for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate is COC(=O)c1c(/C=C/c2ccc(-c3ccccc3)cc2)cc(OC)c(CC=C(C)C)c1O.

What is the InChIKey of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate?

The InChIKey is HECKTTOYHHVADY-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H28O4/c1-19(2)10-17-24-25(31-3)18-23(26(27(24)29)28(30)32-4)16-13-20-11-14-22(15-12-20)21-8-6-5-7-9-21/h5-16,18,29H,17H2,1-4H3/b16-13+.

What are the key properties of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate?

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate has a molecular weight of 428.53 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate is sourced from PubChem (CID 86344236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).