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

C22H23FO4 — CID 141383209

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

methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate (PubChem CID 141383209) has the molecular formula C22H23FO4 and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate.

Molecular Properties

• Compound Name: methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate
• PubChem CID: 141383209
• Molecular Formula: C22H23FO4
• Molecular Weight: 370.42 g/mol
• Exact Mass: 370.16
• IUPAC Name: methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate
• SMILES: C=C(C)CCc1c(OC)cc(/C=C/c2ccccc2F)c(C(=O)OC)c1O
• InChI: InChI=1S/C22H23FO4/c1-14(2)9-12-17-19(26-3)13-16(20(21(17)24)22(25)27-4)11-10-15-7-5-6-8-18(15)23/h5-8,10-11,13,24H,1,9,12H2,2-4H3/b11-10+
• InChIKey: JXQUJQFTYUDJCV-ZHACJKMWSA-N
• XLogP: 5.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.42
LogP ≤ 5	5.01
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 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate?

The IUPAC name of methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate (CID 141383209) is methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate.

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

The canonical SMILES for methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate is C=C(C)CCc1c(OC)cc(/C=C/c2ccccc2F)c(C(=O)OC)c1O.

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

The InChIKey is JXQUJQFTYUDJCV-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23FO4/c1-14(2)9-12-17-19(26-3)13-16(20(21(17)24)22(25)27-4)11-10-15-7-5-6-8-18(15)23/h5-8,10-11,13,24H,1,9,12H2,2-4H3/b11-10+.

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

methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate has a molecular weight of 370.42 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate is sourced from PubChem (CID 141383209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).