(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid

C23H22O3 — CID 100527919

IUPAC(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
SMILESCc1cccc(C)c1C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H22O3/c1-16-7-6-8-17(2)21(16)15-22(23(24)25)26-20-13-11-19(12-14-20)18-9-4-3-5-10-18/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyLAYUZEDLKSKVOU-QFIPXVFZSA-N
MW346.43 g/mol
LogP5.05
Rot. Bonds6

About (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid

(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid (PubChem CID 100527919) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
PubChem CID100527919
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
SMILESCc1cccc(C)c1C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H22O3/c1-16-7-6-8-17(2)21(16)15-22(23(24)25)26-20-13-11-19(12-14-20)18-9-4-3-5-10-18/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyLAYUZEDLKSKVOU-QFIPXVFZSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100525101
2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544681
3-(3-chloro-2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245475
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100527792
3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 133150505
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid (CID 100527919) is (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid is Cc1cccc(C)c1C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid?
The InChIKey is LAYUZEDLKSKVOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22O3/c1-16-7-6-8-17(2)21(16)15-22(23(24)25)26-20-13-11-19(12-14-20)18-9-4-3-5-10-18/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid?
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid is sourced from PubChem (CID 100527919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).