(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid

C17H17ClO3 — CID 100527792

IUPAC(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
SMILESCc1cccc(C)c1C[C@H](Oc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H17ClO3/c1-11-6-5-7-12(2)13(11)10-16(17(19)20)21-15-9-4-3-8-14(15)18/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyJIQDFCLXOGIZGF-INIZCTEOSA-N
MW304.77 g/mol
LogP4.03
Rot. Bonds5

About (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid

(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid (PubChem CID 100527792) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
PubChem CID100527792
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
SMILESCc1cccc(C)c1C[C@H](Oc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H17ClO3/c1-11-6-5-7-12(2)13(11)10-16(17(19)20)21-15-9-4-3-8-14(15)18/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyJIQDFCLXOGIZGF-INIZCTEOSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 133150505
3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245331
(2S)-3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 100533098
3-(2,3-dichlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245576
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2S)-3-amino-2-(2-chlorophenoxy)propanoic acid
CID 16730463
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2S)-2-(2-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoic acid
CID 100540005
3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133245431
3-(3-chloro-4-methylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245535
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid (CID 100527792) is (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid is Cc1cccc(C)c1C[C@H](Oc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid?
The InChIKey is JIQDFCLXOGIZGF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11-6-5-7-12(2)13(11)10-16(17(19)20)21-15-9-4-3-8-14(15)18/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid?
(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid has a molecular weight of 304.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 100527792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).