2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid

C22H27FO4 — CID 22284927

IUPAC2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C22H27FO4/c1-14-8-15(2)10-16(9-14)12-22(26,20(24)25)13-21(3,4)18-11-17(23)6-7-19(18)27-5/h6-11,26H,12-13H2,1-5H3,(H,24,25)
InChIKeyIQMMHVVENREMHN-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.18
Rot. Bonds7

About 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid

2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid (PubChem CID 22284927) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
PubChem CID22284927
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C22H27FO4/c1-14-8-15(2)10-16(9-14)12-22(26,20(24)25)13-21(3,4)18-11-17(23)6-7-19(18)27-5/h6-11,26H,12-13H2,1-5H3,(H,24,25)
InChIKeyIQMMHVVENREMHN-UHFFFAOYSA-N
XLogP4.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284936
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid
CID 22284900
2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216465
1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
CID 58959952
2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
CID 158832301
2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid
CID 151842062
5-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-one
CID 142814279
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69415325
1-(3,4-dichlorophenyl)-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethylpentan-2-ol
CID 10150550
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid (CID 22284927) is 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid?
The InChIKey is IQMMHVVENREMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO4/c1-14-8-15(2)10-16(9-14)12-22(26,20(24)25)13-21(3,4)18-11-17(23)6-7-19(18)27-5/h6-11,26H,12-13H2,1-5H3,(H,24,25).
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid?
2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid has a molecular weight of 374.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 22284927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).