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

C19H22O3 — CID 100528641

IUPAC(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C[C@H](Oc2ccc(C)c(C)c2)C(=O)O)cc1C
InChIInChI=1S/C19H22O3/c1-12-5-7-16(9-14(12)3)11-18(19(20)21)22-17-8-6-13(2)15(4)10-17/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKeyVOSDHBYTGGOKBG-SFHVURJKSA-N
MW298.38 g/mol
LogP3.99
Rot. Bonds5

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

(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid (PubChem CID 100528641) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
PubChem CID100528641
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C[C@H](Oc2ccc(C)c(C)c2)C(=O)O)cc1C
InChIInChI=1S/C19H22O3/c1-12-5-7-16(9-14(12)3)11-18(19(20)21)22-17-8-6-13(2)15(4)10-17/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKeyVOSDHBYTGGOKBG-SFHVURJKSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100528680
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
(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-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid
CID 100547805
3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547
2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
CID 112518212
(2R)-2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 100531748
2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 133150211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid (CID 100528641) is (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid is Cc1ccc(C[C@H](Oc2ccc(C)c(C)c2)C(=O)O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid?
The InChIKey is VOSDHBYTGGOKBG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22O3/c1-12-5-7-16(9-14(12)3)11-18(19(20)21)22-17-8-6-13(2)15(4)10-17/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid?
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid has a molecular weight of 298.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 100528641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).