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

C20H21F3O4 — CID 22284936

IUPAC2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C20H21F3O4/c1-19(2,14-9-13(21)5-7-17(14)27-3)11-20(26,18(24)25)10-12-4-6-15(22)16(23)8-12/h4-9,26H,10-11H2,1-3H3,(H,24,25)
InChIKeyQLWZJVSBGVRWOG-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.84
Rot. Bonds7

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

2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid (PubChem CID 22284936) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
PubChem CID22284936
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C20H21F3O4/c1-19(2,14-9-13(21)5-7-17(14)27-3)11-20(26,18(24)25)10-12-4-6-15(22)16(23)8-12/h4-9,26H,10-11H2,1-3H3,(H,24,25)
InChIKeyQLWZJVSBGVRWOG-UHFFFAOYSA-N
XLogP3.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284927
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid
CID 22284900
1-(3,4-dichlorophenyl)-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethylpentan-2-ol
CID 10150550
2-benzyl-5-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4,4-dimethylpentanoic acid
CID 151842062
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
5-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-one
CID 142814279
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
CID 58959937
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
CID 58959952

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid (CID 22284936) is 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid?
The InChIKey is QLWZJVSBGVRWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-19(2,14-9-13(21)5-7-17(14)27-3)11-20(26,18(24)25)10-12-4-6-15(22)16(23)8-12/h4-9,26H,10-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid?
2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid has a molecular weight of 382.38 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 22284936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).