3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid

C17H17ClO4 — CID 83952270

IUPAC3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(Cc2ccc(O)c(Cl)c2)C(=O)O)c(C)c1
InChIInChI=1S/C17H17ClO4/c1-10-7-12(22-2)4-5-13(10)14(17(20)21)8-11-3-6-16(19)15(18)9-11/h3-7,9,14,19H,8H2,1-2H3,(H,20,21)
InChIKeyKWMNJBDMTPSIPQ-UHFFFAOYSA-N
MW320.77 g/mol
LogP3.77
Rot. Bonds5

About 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid

3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid (PubChem CID 83952270) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
PubChem CID83952270
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Name3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(Cc2ccc(O)c(Cl)c2)C(=O)O)c(C)c1
InChIInChI=1S/C17H17ClO4/c1-10-7-12(22-2)4-5-13(10)14(17(20)21)8-11-3-6-16(19)15(18)9-11/h3-7,9,14,19H,8H2,1-2H3,(H,20,21)
InChIKeyKWMNJBDMTPSIPQ-UHFFFAOYSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-4-methoxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83950554
3-(3-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83956081
2-(4-ethoxy-2-methylphenyl)-3-(3-methoxyphenyl)propanoic acid
CID 83955405
2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
CID 112721183
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-(3-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83952274
2-(4-ethoxy-2-methylphenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 83956080
3-(3-chloro-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
CID 83952263
3-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)propanoic acid
CID 104572423
2-(2,6-dichlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 82141109
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 83950557

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid?
The IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid (CID 83952270) is 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid is COc1ccc(C(Cc2ccc(O)c(Cl)c2)C(=O)O)c(C)c1.
What is the InChIKey of 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid?
The InChIKey is KWMNJBDMTPSIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-10-7-12(22-2)4-5-13(10)14(17(20)21)8-11-3-6-16(19)15(18)9-11/h3-7,9,14,19H,8H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid?
3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid has a molecular weight of 320.77 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid is sourced from PubChem (CID 83952270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).