4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid

C15H21BrO4 — CID 104658413

IUPAC4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
SMILESCCCOc1ccc(C(O)CC(C)(C)C(=O)O)cc1Br
InChIInChI=1S/C15H21BrO4/c1-4-7-20-13-6-5-10(8-11(13)16)12(17)9-15(2,3)14(18)19/h5-6,8,12,17H,4,7,9H2,1-3H3,(H,18,19)
InChIKeyNYTSONHVOOTGSX-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.77
Rot. Bonds7

About 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid

4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 104658413) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
PubChem CID104658413
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
SMILESCCCOc1ccc(C(O)CC(C)(C)C(=O)O)cc1Br
InChIInChI=1S/C15H21BrO4/c1-4-7-20-13-6-5-10(8-11(13)16)12(17)9-15(2,3)14(18)19/h5-6,8,12,17H,4,7,9H2,1-3H3,(H,18,19)
InChIKeyNYTSONHVOOTGSX-UHFFFAOYSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol
CID 104663507
5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520354
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
1-(3-bromo-4-ethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 104661035
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
4-(4-ethylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297591
1-(3-bromo-4-ethoxyphenyl)pentan-1-ol
CID 104661010
(3-bromo-4-propoxyphenyl)-(2-chlorophenyl)methanol
CID 104661270
2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
CID 104661921

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid (CID 104658413) is 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid is CCCOc1ccc(C(O)CC(C)(C)C(=O)O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The InChIKey is NYTSONHVOOTGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-4-7-20-13-6-5-10(8-11(13)16)12(17)9-15(2,3)14(18)19/h5-6,8,12,17H,4,7,9H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 345.23 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 104658413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).