(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid

C20H24O5 — CID 100545560

IUPAC(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
SMILESCOc1ccc(C[C@H](Oc2cc(C)cc(C)c2C)C(=O)O)c(OC)c1
InChIInChI=1S/C20H24O5/c1-12-8-13(2)14(3)17(9-12)25-19(20(21)22)10-15-6-7-16(23-4)11-18(15)24-5/h6-9,11,19H,10H2,1-5H3,(H,21,22)/t19-/m0/s1
InChIKeyFHXNXCVFRBYYFY-IBGZPJMESA-N
MW344.41 g/mol
LogP3.70
Rot. Bonds7

About (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid

(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid (PubChem CID 100545560) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
PubChem CID100545560
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
SMILESCOc1ccc(C[C@H](Oc2cc(C)cc(C)c2C)C(=O)O)c(OC)c1
InChIInChI=1S/C20H24O5/c1-12-8-13(2)14(3)17(9-12)25-19(20(21)22)10-15-6-7-16(23-4)11-18(15)24-5/h6-9,11,19H,10H2,1-5H3,(H,21,22)/t19-/m0/s1
InChIKeyFHXNXCVFRBYYFY-IBGZPJMESA-N
XLogP3.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxyphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133241119
(2R)-2-(4-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545345
(2S)-2-(2-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545306
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329
(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100537835
3-(2,4-dimethoxyphenyl)-2-propoxypropanoic acid
CID 133241144
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
CID 133241148
(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100535930
(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100531094
(2R)-2-(4-chloro-3-methylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100546009

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid (CID 100545560) is (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid is COc1ccc(C[C@H](Oc2cc(C)cc(C)c2C)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The InChIKey is FHXNXCVFRBYYFY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24O5/c1-12-8-13(2)14(3)17(9-12)25-19(20(21)22)10-15-6-7-16(23-4)11-18(15)24-5/h6-9,11,19H,10H2,1-5H3,(H,21,22)/t19-/m0/s1.
What are the key properties of (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid has a molecular weight of 344.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid is sourced from PubChem (CID 100545560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).