2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid

C18H20O4 — CID 83954964

IUPAC2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(C(=O)O)c2cc(C)ccc2C)c1O
InChIInChI=1S/C18H20O4/c1-11-7-8-12(2)14(9-11)15(18(20)21)10-13-5-4-6-16(22-3)17(13)19/h4-9,15,19H,10H2,1-3H3,(H,20,21)
InChIKeyHSVQSKKOIIOHSL-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.43
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid

2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 83954964) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID83954964
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(C(=O)O)c2cc(C)ccc2C)c1O
InChIInChI=1S/C18H20O4/c1-11-7-8-12(2)14(9-11)15(18(20)21)10-13-5-4-6-16(22-3)17(13)19/h4-9,15,19H,10H2,1-3H3,(H,20,21)
InChIKeyHSVQSKKOIIOHSL-UHFFFAOYSA-N
XLogP3.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954988
2-(2,5-dimethylphenyl)-3-(2-fluorophenyl)propanoic acid
CID 82139843
2-(4-fluorophenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 82160886
2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
2-(2,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 83951966
3-(2,4-diethoxyphenyl)-2-(2,5-dimethylphenyl)propanoic acid
CID 83952976
2-(3-hydroxyphenyl)-3-(2-methoxyphenyl)propanoic acid
CID 83951203
2-(2,5-dimethylphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 83952174
2-(2,5-dimethylphenyl)-3-thiophen-2-ylpropanoic acid
CID 83951542
3-(3-fluorophenyl)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 82140408
2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)propanoic acid
CID 83954162
3-(2-methoxyphenyl)-2-(2,3,4-trimethoxyphenyl)propanoic acid
CID 112720015

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid (CID 83954964) is 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid is COc1cccc(CC(C(=O)O)c2cc(C)ccc2C)c1O.
What is the InChIKey of 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid?
The InChIKey is HSVQSKKOIIOHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11-7-8-12(2)14(9-11)15(18(20)21)10-13-5-4-6-16(22-3)17(13)19/h4-9,15,19H,10H2,1-3H3,(H,20,21).
What are the key properties of 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid?
2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 83954964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).