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

C23H22O4 — CID 100544971

IUPAC(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)O)cc1C
InChIInChI=1S/C23H22O4/c1-16-8-11-21(14-17(16)2)27-22(23(24)25)15-18-9-12-20(13-10-18)26-19-6-4-3-5-7-19/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeySOUQZHXUNPCVTD-QFIPXVFZSA-N
MW362.43 g/mol
LogP5.17
Rot. Bonds7

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

(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid (PubChem CID 100544971) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
PubChem CID100544971
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)O)cc1C
InChIInChI=1S/C23H22O4/c1-16-8-11-21(14-17(16)2)27-22(23(24)25)15-18-9-12-20(13-10-18)26-19-6-4-3-5-7-19/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeySOUQZHXUNPCVTD-QFIPXVFZSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
(2R)-2-naphthalen-2-yloxy-3-(4-phenoxyphenyl)propanoic acid
CID 100545011
(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100528680
(2R)-2-(3-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544750
2-(2-methoxyphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 133241102
(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528397
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid (CID 100544971) is (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid is Cc1ccc(O[C@@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid?
The InChIKey is SOUQZHXUNPCVTD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22O4/c1-16-8-11-21(14-17(16)2)27-22(23(24)25)15-18-9-12-20(13-10-18)26-19-6-4-3-5-7-19/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid?
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 100544971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).