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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 58297720
2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142781260
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid
CID 155091731
2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649197
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
1-(4-chloro-2-fluorophenyl)-3-(4-chlorophenyl)propan-1-one
CID 24726100
1-(2-amino-4-chlorophenyl)-3-phenylpropan-1-one
CID 64914807
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
CID 24781285
4-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 62041969
2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoic acid
CID 20571883
CID 131878857
CID 131878857

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).