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

C23H21ClO4 — CID 100550176

IUPAC(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
SMILESCc1cc(C)cc(O[C@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)c1
InChIInChI=1S/C23H21ClO4/c1-15-10-16(2)12-20(11-15)28-22(23(25)26)14-17-13-18(24)8-9-21(17)27-19-6-4-3-5-7-19/h3-13,22H,14H2,1-2H3,(H,25,26)/t22-/m1/s1
InChIKeyHRNPWWYREUOUDS-JOCHJYFZSA-N
MW396.87 g/mol
LogP5.82
Rot. Bonds7

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

(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid (PubChem CID 100550176) has the molecular formula C23H21ClO4 and a molecular weight of 396.87 g/mol. Its IUPAC name is (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
PubChem CID100550176
Molecular FormulaC23H21ClO4
Molecular Weight396.87 g/mol
Exact Mass396.11
IUPAC Name(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
SMILESCc1cc(C)cc(O[C@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)c1
InChIInChI=1S/C23H21ClO4/c1-15-10-16(2)12-20(11-15)28-22(23(25)26)14-17-13-18(24)8-9-21(17)27-19-6-4-3-5-7-19/h3-13,22H,14H2,1-2H3,(H,25,26)/t22-/m1/s1
InChIKeyHRNPWWYREUOUDS-JOCHJYFZSA-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

3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133241357
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241367
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100550207
(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
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
CID 100554122
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid?
The IUPAC name of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid (CID 100550176) is (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid.
What is the SMILES notation for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid?
The canonical SMILES for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid is Cc1cc(C)cc(O[C@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid?
The InChIKey is HRNPWWYREUOUDS-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21ClO4/c1-15-10-16(2)12-20(11-15)28-22(23(25)26)14-17-13-18(24)8-9-21(17)27-19-6-4-3-5-7-19/h3-13,22H,14H2,1-2H3,(H,25,26)/t22-/m1/s1.
What are the key properties of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid?
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-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 (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid is sourced from PubChem (CID 100550176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).