(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid

C18H20O4 — CID 100528002

IUPAC(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(O[C@H](Cc2c(C)cccc2C)C(=O)O)cc1
InChIInChI=1S/C18H20O4/c1-12-5-4-6-13(2)16(12)11-17(18(19)20)22-15-9-7-14(21-3)8-10-15/h4-10,17H,11H2,1-3H3,(H,19,20)/t17-/m1/s1
InChIKeyONGROMXJZOSLNC-QGZVFWFLSA-N
MW300.35 g/mol
LogP3.39
Rot. Bonds6

About (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid

(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid (PubChem CID 100528002) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
PubChem CID100528002
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(O[C@H](Cc2c(C)cccc2C)C(=O)O)cc1
InChIInChI=1S/C18H20O4/c1-12-5-4-6-13(2)16(12)11-17(18(19)20)22-15-9-7-14(21-3)8-10-15/h4-10,17H,11H2,1-3H3,(H,19,20)/t17-/m1/s1
InChIKeyONGROMXJZOSLNC-QGZVFWFLSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100533934
2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
CID 133245185
2-[2,2-bis(4-methoxyphenyl)ethyl]-1,3-dimethylbenzene
CID 57041430
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100527792

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid?
The IUPAC name of (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid (CID 100528002) is (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid.
What is the SMILES notation for (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid?
The canonical SMILES for (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid is COc1ccc(O[C@H](Cc2c(C)cccc2C)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid?
The InChIKey is ONGROMXJZOSLNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20O4/c1-12-5-4-6-13(2)16(12)11-17(18(19)20)22-15-9-7-14(21-3)8-10-15/h4-10,17H,11H2,1-3H3,(H,19,20)/t17-/m1/s1.
What are the key properties of (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid?
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 100528002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).