3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid

C24H29ClO6 — CID 164623088

About 3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid

3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid (PubChem CID 164623088) has the molecular formula C24H29ClO6 and a molecular weight of 448.94 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid
• PubChem CID: 164623088
• Molecular Formula: C24H29ClO6
• Molecular Weight: 448.94 g/mol
• Exact Mass: 448.17
• IUPAC Name: 3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid
• SMILES: Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)(C)C)c1O
• InChI: InChI=1S/C24H29ClO6/c1-14(13-31-21-8-6-16(23(28)29)10-18(21)25)12-30-20-9-7-17(22(27)15(20)2)19(26)11-24(3,4)5/h6-10,14,27H,11-13H2,1-5H3,(H,28,29)/t14-/m1/s1
• InChIKey: LHSZYGNJLBIEBM-CQSZACIVSA-N
• XLogP: 5.77
• 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	448.94
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid (CID 164623088) is 3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid.

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

The canonical SMILES for 3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid is Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)(C)C)c1O.

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

The InChIKey is LHSZYGNJLBIEBM-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29ClO6/c1-14(13-31-21-8-6-16(23(28)29)10-18(21)25)12-30-20-9-7-17(22(27)15(20)2)19(26)11-24(3,4)5/h6-10,14,27H,11-13H2,1-5H3,(H,28,29)/t14-/m1/s1.

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

3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid has a molecular weight of 448.94 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid is sourced from PubChem (CID 164623088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).