(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid

C23H21ClO4 — CID 100550322

IUPAC(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C23H21ClO4/c1-15-8-10-20(12-16(15)2)28-22(23(25)26)14-17-13-18(24)9-11-21(17)27-19-6-4-3-5-7-19/h3-13,22H,14H2,1-2H3,(H,25,26)/t22-/m0/s1
InChIKeyGNGUKSOXSHOXSL-QFIPXVFZSA-N
MW396.87 g/mol
LogP5.82
Rot. Bonds7

About (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid

(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid (PubChem CID 100550322) has the molecular formula C23H21ClO4 and a molecular weight of 396.87 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
PubChem CID100550322
Molecular FormulaC23H21ClO4
Molecular Weight396.87 g/mol
Exact Mass396.11
IUPAC Name(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C23H21ClO4/c1-15-8-10-20(12-16(15)2)28-22(23(25)26)14-17-13-18(24)9-11-21(17)27-19-6-4-3-5-7-19/h3-13,22H,14H2,1-2H3,(H,25,26)/t22-/m0/s1
InChIKeyGNGUKSOXSHOXSL-QFIPXVFZSA-N
XLogP5.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133241357
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100550207
3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241367
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 100550157
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid (CID 100550322) is (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid is Cc1ccc(O[C@@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1C.
What is the InChIKey of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid?
The InChIKey is GNGUKSOXSHOXSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClO4/c1-15-8-10-20(12-16(15)2)28-22(23(25)26)14-17-13-18(24)9-11-21(17)27-19-6-4-3-5-7-19/h3-13,22H,14H2,1-2H3,(H,25,26)/t22-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid?
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid has a molecular weight of 396.87 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid is sourced from PubChem (CID 100550322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).