2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

C17H17ClO5 — CID 83950557

IUPAC2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2cc(Cl)ccc2OC)cc1O
InChIInChI=1S/C17H17ClO5/c1-22-15-6-4-11(18)9-12(15)13(17(20)21)7-10-3-5-16(23-2)14(19)8-10/h3-6,8-9,13,19H,7H2,1-2H3,(H,20,21)
InChIKeyZHLZQERMBZGPMY-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.47
Rot. Bonds6

About 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid (PubChem CID 83950557) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
PubChem CID83950557
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2cc(Cl)ccc2OC)cc1O
InChIInChI=1S/C17H17ClO5/c1-22-15-6-4-11(18)9-12(15)13(17(20)21)7-10-3-5-16(23-2)14(19)8-10/h3-6,8-9,13,19H,7H2,1-2H3,(H,20,21)
InChIKeyZHLZQERMBZGPMY-UHFFFAOYSA-N
XLogP3.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83950546
3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid
CID 112721022
2-(5-chloro-2-methoxyphenyl)-3-(3-ethoxyphenyl)propanoic acid
CID 83954789
3-(3-hydroxy-4-methoxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83950554
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 82160556
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
2-(3-chloro-4-methoxyphenyl)-3-(4-chlorophenyl)propanoic acid
CID 82139353
3-(4-hydroxy-3-methoxyphenyl)-2-naphthalen-1-ylpropanoic acid
CID 83955219
5-[2-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yloxy]propyl]-2-methoxyphenol
CID 139528672
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid (CID 83950557) is 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid is COc1ccc(CC(C(=O)O)c2cc(Cl)ccc2OC)cc1O.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The InChIKey is ZHLZQERMBZGPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-22-15-6-4-11(18)9-12(15)13(17(20)21)7-10-3-5-16(23-2)14(19)8-10/h3-6,8-9,13,19H,7H2,1-2H3,(H,20,21).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid has a molecular weight of 336.77 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 83950557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).