2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid

C17H18O4 — CID 162661242

IUPAC2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)cc1
InChIInChI=1S/C17H18O4/c1-11-7-15(21-10-17(19)20)8-12(2)16(11)9-13-3-5-14(18)6-4-13/h3-8,18H,9-10H2,1-2H3,(H,19,20)
InChIKeyIZDOHLGFNXPMME-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.06
Rot. Bonds5

About 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid

2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 162661242) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid
PubChem CID162661242
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)cc1
InChIInChI=1S/C17H18O4/c1-11-7-15(21-10-17(19)20)8-12(2)16(11)9-13-3-5-14(18)6-4-13/h3-8,18H,9-10H2,1-2H3,(H,19,20)
InChIKeyIZDOHLGFNXPMME-UHFFFAOYSA-N
XLogP3.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2-aminoethoxy)-2,6-dimethylphenyl]methyl]phenol
CID 162653832
2-[3,5-dimethyl-4-[[2-(2-methylpropyl)-4-pyridinyl]methyl]phenoxy]acetic acid
CID 25105129
2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid
CID 132531951
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
CID 10413582
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
2-[(4-chlorophenyl)methyl]-1,3-dimethyl-5-phenylmethoxybenzene
CID 68866864
2-(4-cyano-3,5-dimethylphenoxy)acetic acid
CID 141147610
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 157389999
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
CID 159161743
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid (CID 162661242) is 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)cc1.
What is the InChIKey of 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid?
The InChIKey is IZDOHLGFNXPMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-11-7-15(21-10-17(19)20)8-12(2)16(11)9-13-3-5-14(18)6-4-13/h3-8,18H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid?
2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 162661242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).