2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid

C18H20O4 — CID 70484997

IUPAC2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid
SMILESCC(Cc1ccccc1)C(C)(Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H20O4/c1-13(12-14-6-4-3-5-7-14)18(2,17(20)21)22-16-10-8-15(19)9-11-16/h3-11,13,19H,12H2,1-2H3,(H,20,21)
InChIKeyAPHSSVOLEVVJHT-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.49
Rot. Bonds6

About 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid

2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid (PubChem CID 70484997) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid
PubChem CID70484997
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid
SMILESCC(Cc1ccccc1)C(C)(Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H20O4/c1-13(12-14-6-4-3-5-7-14)18(2,17(20)21)22-16-10-8-15(19)9-11-16/h3-11,13,19H,12H2,1-2H3,(H,20,21)
InChIKeyAPHSSVOLEVVJHT-UHFFFAOYSA-N
XLogP3.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
2-(4-hydroxyphenoxy)-2-methyl-3-[(2-methylphenyl)methoxy]butanoic acid
CID 70410018
tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
CID 71159599
2,3-dimethyl-2,4-diphenylbutanamide
CID 67173479
N-hydroxy-2,2,3-trimethyl-4-phenylbutanamide
CID 175773840
4-[1-phenyl-2-[4-[tris[4-[2-(4-hydroxyphenyl)-1-phenylpropan-2-yl]phenoxy]methoxy]phenyl]propan-2-yl]phenol
CID 139642251
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid
CID 91349779
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid?
The IUPAC name of 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid (CID 70484997) is 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid?
The canonical SMILES for 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid is CC(Cc1ccccc1)C(C)(Oc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid?
The InChIKey is APHSSVOLEVVJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-13(12-14-6-4-3-5-7-14)18(2,17(20)21)22-16-10-8-15(19)9-11-16/h3-11,13,19H,12H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid?
2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenoxy)-2,3-dimethyl-4-phenylbutanoic acid is sourced from PubChem (CID 70484997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).