3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid

C23H22FNO3 — CID 11463098

About 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid

3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 11463098) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
• PubChem CID: 11463098
• Molecular Formula: C23H22FNO3
• Molecular Weight: 379.43 g/mol
• Exact Mass: 379.16
• IUPAC Name: 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
• SMILES: CC1=CCC(C)(C)c2cc(C(/C=C/c3ccc(C(=O)O)cc3F)=N/O)ccc21
• InChI: InChI=1S/C23H22FNO3/c1-14-10-11-23(2,3)19-12-16(6-8-18(14)19)21(25-28)9-7-15-4-5-17(22(26)27)13-20(15)24/h4-10,12-13,28H,11H2,1-3H3,(H,26,27)/b9-7+,25-21+
• InChIKey: WSLBLPPYEJLZAI-PLHBOZHNSA-N
• XLogP: 5.50
• TPSA: 69.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid?

The IUPAC name of 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid (CID 11463098) is 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid.

What is the SMILES notation for 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid?

The canonical SMILES for 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid is CC1=CCC(C)(C)c2cc(C(/C=C/c3ccc(C(=O)O)cc3F)=N/O)ccc21.

What is the InChIKey of 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid?

The InChIKey is WSLBLPPYEJLZAI-PLHBOZHNSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-14-10-11-23(2,3)19-12-16(6-8-18(14)19)21(25-28)9-7-15-4-5-17(22(26)27)13-20(15)24/h4-10,12-13,28H,11H2,1-3H3,(H,26,27)/b9-7+,25-21+.

What are the key properties of 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid?

3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 379.43 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 11463098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).