6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid

C23H25FO4 — CID 163207634

About 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid

6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid (PubChem CID 163207634) has the molecular formula C23H25FO4 and a molecular weight of 384.45 g/mol. Its IUPAC name is 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid.

Molecular Properties

• Compound Name: 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid
• PubChem CID: 163207634
• Molecular Formula: C23H25FO4
• Molecular Weight: 384.45 g/mol
• Exact Mass: 384.17
• IUPAC Name: 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid
• SMILES: CC(C)=CCc1c(OC(C)C)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O
• InChI: InChI=1S/C23H25FO4/c1-14(2)5-12-19-20(28-15(3)4)13-17(21(22(19)25)23(26)27)9-6-16-7-10-18(24)11-8-16/h5-11,13,15,25H,12H2,1-4H3,(H,26,27)/b9-6+
• InChIKey: MNQDPNJBUMPNBH-RMKNXTFCSA-N
• XLogP: 5.70
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid?

The IUPAC name of 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid (CID 163207634) is 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid.

What is the SMILES notation for 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid?

The canonical SMILES for 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid is CC(C)=CCc1c(OC(C)C)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O.

What is the InChIKey of 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid?

The InChIKey is MNQDPNJBUMPNBH-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H25FO4/c1-14(2)5-12-19-20(28-15(3)4)13-17(21(22(19)25)23(26)27)9-6-16-7-10-18(24)11-8-16/h5-11,13,15,25H,12H2,1-4H3,(H,26,27)/b9-6+.

What are the key properties of 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid?

6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid has a molecular weight of 384.45 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 163207634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).