(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid

C17H17ClO3 — CID 100528397

IUPAC(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C[C@H](Oc2cccc(Cl)c2)C(=O)O)cc1C
InChIInChI=1S/C17H17ClO3/c1-11-6-7-13(8-12(11)2)9-16(17(19)20)21-15-5-3-4-14(18)10-15/h3-8,10,16H,9H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyZWVZJUZGERCFJM-INIZCTEOSA-N
MW304.77 g/mol
LogP4.03
Rot. Bonds5

About (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid

(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid (PubChem CID 100528397) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
PubChem CID100528397
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C[C@H](Oc2cccc(Cl)c2)C(=O)O)cc1C
InChIInChI=1S/C17H17ClO3/c1-11-6-7-13(8-12(11)2)9-16(17(19)20)21-15-5-3-4-14(18)10-15/h3-8,10,16H,9H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyZWVZJUZGERCFJM-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

(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2R)-2-(3-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535710
(2R)-2-(3-chlorophenoxy)-3-phenylpropanoic acid
CID 100524120
2-(3-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241068
(2R)-2-(3-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544750
3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547
2-(3-chlorophenoxy)-3-(2,5-dimethylphenyl)propanoic acid
CID 133150429
3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133245536
(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100528680
(2R)-2-(3-chlorophenoxy)-3-(2,3-dimethylphenyl)propanoic acid
CID 100525996
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971
1-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propan-2-ol
CID 105081897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid (CID 100528397) is (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid is Cc1ccc(C[C@H](Oc2cccc(Cl)c2)C(=O)O)cc1C.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid?
The InChIKey is ZWVZJUZGERCFJM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11-6-7-13(8-12(11)2)9-16(17(19)20)21-15-5-3-4-14(18)10-15/h3-8,10,16H,9H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid?
(2S)-2-(3-chlorophenoxy)-3-(3,4-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-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 100528397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).