(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid

C19H21ClO3 — CID 100537835

IUPAC(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
SMILESCc1cc(C)c(C)c(O[C@@H](Cc2cc(Cl)ccc2C)C(=O)O)c1
InChIInChI=1S/C19H21ClO3/c1-11-7-13(3)14(4)17(8-11)23-18(19(21)22)10-15-9-16(20)6-5-12(15)2/h5-9,18H,10H2,1-4H3,(H,21,22)/t18-/m0/s1
InChIKeyCXKVHVKODLMRJT-SFHVURJKSA-N
MW332.83 g/mol
LogP4.65
Rot. Bonds5

About (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid

(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid (PubChem CID 100537835) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
PubChem CID100537835
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
SMILESCc1cc(C)c(C)c(O[C@@H](Cc2cc(Cl)ccc2C)C(=O)O)c1
InChIInChI=1S/C19H21ClO3/c1-11-7-13(3)14(4)17(8-11)23-18(19(21)22)10-15-9-16(20)6-5-12(15)2/h5-9,18H,10H2,1-4H3,(H,21,22)/t18-/m0/s1
InChIKeyCXKVHVKODLMRJT-SFHVURJKSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567
(2S)-3-(5-chloro-2-methylphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100537884
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100531094
(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100545560
2-(3-chlorophenoxy)-3-(2,5-dimethylphenyl)propanoic acid
CID 133150429
(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100535930
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536865
3-(4-chloro-2-methylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133230900
3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133241357
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid (CID 100537835) is (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid is Cc1cc(C)c(C)c(O[C@@H](Cc2cc(Cl)ccc2C)C(=O)O)c1.
What is the InChIKey of (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The InChIKey is CXKVHVKODLMRJT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-11-7-13(3)14(4)17(8-11)23-18(19(21)22)10-15-9-16(20)6-5-12(15)2/h5-9,18H,10H2,1-4H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid has a molecular weight of 332.83 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid is sourced from PubChem (CID 100537835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).