4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid

C24H29FO6 — CID 164619502

About 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid

4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid (PubChem CID 164619502) has the molecular formula C24H29FO6 and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid
• PubChem CID: 164619502
• Molecular Formula: C24H29FO6
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.19
• IUPAC Name: 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid
• SMILES: Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)c(F)c2)ccc(C(=O)CC(C)(C)C)c1O
• InChI: InChI=1S/C24H29FO6/c1-14(12-30-16-6-7-17(23(28)29)19(25)10-16)13-31-21-9-8-18(22(27)15(21)2)20(26)11-24(3,4)5/h6-10,14,27H,11-13H2,1-5H3,(H,28,29)/t14-/m0/s1
• InChIKey: FVCVXTQKXFAQPZ-AWEZNQCLSA-N
• XLogP: 5.25
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid?

The IUPAC name of 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid (CID 164619502) is 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid?

The canonical SMILES for 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid is Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)c(F)c2)ccc(C(=O)CC(C)(C)C)c1O.

What is the InChIKey of 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid?

The InChIKey is FVCVXTQKXFAQPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H29FO6/c1-14(12-30-16-6-7-17(23(28)29)19(25)10-16)13-31-21-9-8-18(22(27)15(21)2)20(26)11-24(3,4)5/h6-10,14,27H,11-13H2,1-5H3,(H,28,29)/t14-/m0/s1.

What are the key properties of 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid?

4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid has a molecular weight of 432.49 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 164619502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).