2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

C18H20O4 — CID 82160556

IUPAC2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2ccc(C)c(C)c2)cc1O
InChIInChI=1S/C18H20O4/c1-11-4-6-14(8-12(11)2)15(18(20)21)9-13-5-7-17(22-3)16(19)10-13/h4-8,10,15,19H,9H2,1-3H3,(H,20,21)
InChIKeySECXCQUFAFTNAS-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.43
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid (PubChem CID 82160556) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
PubChem CID82160556
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2ccc(C)c(C)c2)cc1O
InChIInChI=1S/C18H20O4/c1-11-4-6-14(8-12(11)2)15(18(20)21)9-13-5-7-17(22-3)16(19)10-13/h4-8,10,15,19H,9H2,1-3H3,(H,20,21)
InChIKeySECXCQUFAFTNAS-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-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 83955360
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
3-(3-hydroxy-4-methoxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83950554
3-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83950546
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
2-(4-methoxy-3-methylphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 83951802
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83954170
2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 83950557
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
2-(4-methoxy-3-methylphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 83952179
3-(3,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955509
3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid (CID 82160556) is 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid is COc1ccc(CC(C(=O)O)c2ccc(C)c(C)c2)cc1O.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The InChIKey is SECXCQUFAFTNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11-4-6-14(8-12(11)2)15(18(20)21)9-13-5-7-17(22-3)16(19)10-13/h4-8,10,15,19H,9H2,1-3H3,(H,20,21).
What are the key properties of 2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-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-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 82160556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).