2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C21H23ClO5 — CID 163654785

IUPAC2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CCC(=O)c2ccc(Cl)cc2O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H23ClO5/c1-12-9-14(10-13(2)19(12)27-21(3,4)20(25)26)5-8-17(23)16-7-6-15(22)11-18(16)24/h6-7,9-11,24H,5,8H2,1-4H3,(H,25,26)
InChIKeyIPGLVWGJZMJSCR-UHFFFAOYSA-N
MW390.86 g/mol
LogP4.72
Rot. Bonds7

About 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 163654785) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID163654785
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Name2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CCC(=O)c2ccc(Cl)cc2O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H23ClO5/c1-12-9-14(10-13(2)19(12)27-21(3,4)20(25)26)5-8-17(23)16-7-6-15(22)11-18(16)24/h6-7,9-11,24H,5,8H2,1-4H3,(H,25,26)
InChIKeyIPGLVWGJZMJSCR-UHFFFAOYSA-N
XLogP4.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 163654785) is 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(CCC(=O)c2ccc(Cl)cc2O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is IPGLVWGJZMJSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-12-9-14(10-13(2)19(12)27-21(3,4)20(25)26)5-8-17(23)16-7-6-15(22)11-18(16)24/h6-7,9-11,24H,5,8H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 390.86 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 163654785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).