2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid

C20H23ClO3 — CID 133230889

IUPAC2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
SMILESCc1cc(Cl)ccc1CC(Oc1ccccc1C(C)(C)C)C(=O)O
InChIInChI=1S/C20H23ClO3/c1-13-11-15(21)10-9-14(13)12-18(19(22)23)24-17-8-6-5-7-16(17)20(2,3)4/h5-11,18H,12H2,1-4H3,(H,22,23)
InChIKeyMIXYQDGAAVHYHX-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.02
Rot. Bonds5

About 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid

2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid (PubChem CID 133230889) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
PubChem CID133230889
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
SMILESCc1cc(Cl)ccc1CC(Oc1ccccc1C(C)(C)C)C(=O)O
InChIInChI=1S/C20H23ClO3/c1-13-11-15(21)10-9-14(13)12-18(19(22)23)24-17-8-6-5-7-16(17)20(2,3)4/h5-11,18H,12H2,1-4H3,(H,22,23)
InChIKeyMIXYQDGAAVHYHX-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic 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

(2R)-2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 100537046
3-(4-chloro-2-methylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133230900
2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
CID 133245386
(2R)-2-(2-tert-butylphenoxy)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100550726
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024
3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133245510
(2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100537301
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536865
(2R)-3-(2,4-dimethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100526538
(2S)-3-(5-chloro-2-methylphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100537884
3-(5-chloro-2-methoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133241219
2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 133221253

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid?
The IUPAC name of 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid (CID 133230889) is 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid?
The canonical SMILES for 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid is Cc1cc(Cl)ccc1CC(Oc1ccccc1C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid?
The InChIKey is MIXYQDGAAVHYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-13-11-15(21)10-9-14(13)12-18(19(22)23)24-17-8-6-5-7-16(17)20(2,3)4/h5-11,18H,12H2,1-4H3,(H,22,23).
What are the key properties of 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid?
2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid has a molecular weight of 346.85 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 133230889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).