(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid

C19H22O4 — CID 100546610

IUPAC(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1ccc(C)cc1C[C@H](Oc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C19H22O4/c1-12-5-6-17(22-4)15(8-12)11-18(19(20)21)23-16-9-13(2)7-14(3)10-16/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKeyWHZSSKHNGJPOMJ-SFHVURJKSA-N
MW314.38 g/mol
LogP3.70
Rot. Bonds6

About (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid

(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid (PubChem CID 100546610) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid
PubChem CID100546610
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1ccc(C)cc1C[C@H](Oc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C19H22O4/c1-12-5-6-17(22-4)15(8-12)11-18(19(20)21)23-16-9-13(2)7-14(3)10-16/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKeyWHZSSKHNGJPOMJ-SFHVURJKSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2R)-2-ethoxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546885
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
(2R)-3-(2-methoxy-5-methylphenyl)-2-phenylmethoxypropanoic acid
CID 100546975
(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
3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133241357
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100527186
(2R)-2-(4-chloro-3-methylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100546009
(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100545980
(2R)-2-(3,5-dimethylphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid (CID 100546610) is (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid is COc1ccc(C)cc1C[C@H](Oc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid?
The InChIKey is WHZSSKHNGJPOMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22O4/c1-12-5-6-17(22-4)15(8-12)11-18(19(20)21)23-16-9-13(2)7-14(3)10-16/h5-10,18H,11H2,1-4H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid?
(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 100546610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).