4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid

C22H27FO5 — CID 22284900

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid
SMILESCOc1ccc(CCC(O)(CC(C)(C)c2cc(F)ccc2OC)C(=O)O)cc1
InChIInChI=1S/C22H27FO5/c1-21(2,18-13-16(23)7-10-19(18)28-4)14-22(26,20(24)25)12-11-15-5-8-17(27-3)9-6-15/h5-10,13,26H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyYUYXDWVICGJHLJ-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.96
Rot. Bonds9

About 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid

4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid (PubChem CID 22284900) has the molecular formula C22H27FO5 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid
PubChem CID22284900
Molecular FormulaC22H27FO5
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid
SMILESCOc1ccc(CCC(O)(CC(C)(C)c2cc(F)ccc2OC)C(=O)O)cc1
InChIInChI=1S/C22H27FO5/c1-21(2,18-13-16(23)7-10-19(18)28-4)14-22(26,20(24)25)12-11-15-5-8-17(27-3)9-6-15/h5-10,13,26H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyYUYXDWVICGJHLJ-UHFFFAOYSA-N
XLogP3.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284936
2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284927
2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
CID 131886062
2-hydroxy-2-[3-(4-methoxyphenyl)propyl]-4-methyl-4-phenylpentanoic acid
CID 150251513
5-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-one
CID 142814279
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
N-(3,5-dimethoxyphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 11753938
(2R)-2-ethyl-2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 66960054
2-(cyclohexylmethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-phenylpentanamide
CID 10216611
1-(3,4-dichlorophenyl)-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethylpentan-2-ol
CID 10150550
N-[2-(5-fluoro-2-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176113

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid (CID 22284900) is 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid is COc1ccc(CCC(O)(CC(C)(C)c2cc(F)ccc2OC)C(=O)O)cc1.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid?
The InChIKey is YUYXDWVICGJHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO5/c1-21(2,18-13-16(23)7-10-19(18)28-4)14-22(26,20(24)25)12-11-15-5-8-17(27-3)9-6-15/h5-10,13,26H,11-12,14H2,1-4H3,(H,24,25).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid?
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid has a molecular weight of 390.45 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 22284900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).