2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid

C21H25FO4 — CID 151842062

IUPAC2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid
SMILESCOc1ccc(F)cc1CC(C)(C)CC(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H25FO4/c1-20(2,13-16-11-17(22)9-10-18(16)26-3)14-21(25,19(23)24)12-15-7-5-4-6-8-15/h4-11,25H,12-14H2,1-3H3,(H,23,24)
InChIKeySGWLTNXXLHDROH-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.85
Rot. Bonds8

About 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid

2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid (PubChem CID 151842062) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid
PubChem CID151842062
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid
SMILESCOc1ccc(F)cc1CC(C)(C)CC(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H25FO4/c1-20(2,13-16-11-17(22)9-10-18(16)26-3)14-21(25,19(23)24)12-15-7-5-4-6-8-15/h4-11,25H,12-14H2,1-3H3,(H,23,24)
InChIKeySGWLTNXXLHDROH-UHFFFAOYSA-N
XLogP3.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-2-methoxyphenyl)-2-methyl-2-phenylpropanoic acid
CID 82141893
2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284927
2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284936
3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 82111061
(5-fluoro-2-methoxyphenyl)methyl 2-phenylacetate
CID 55319464
2-(5-fluoro-2-methoxyphenyl)-1-phenylbutan-2-ol
CID 82769735
1-(3-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropan-2-ol
CID 114833348
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
2-(5-fluoro-2-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 110767149
1-(5-bromo-2-methoxyphenyl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833364
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid
CID 22284900
2-benzyl-2-hydroxybutanoic acid
CID 22013212

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid?
The IUPAC name of 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid (CID 151842062) is 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid is COc1ccc(F)cc1CC(C)(C)CC(O)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid?
The InChIKey is SGWLTNXXLHDROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO4/c1-20(2,13-16-11-17(22)9-10-18(16)26-3)14-21(25,19(23)24)12-15-7-5-4-6-8-15/h4-11,25H,12-14H2,1-3H3,(H,23,24).
What are the key properties of 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid?
2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid has a molecular weight of 360.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid is sourced from PubChem (CID 151842062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).