(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid

C22H22ClNO5 — CID 69283390

IUPAC(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2coc(-c3ccccc3Cl)n2)cc1C)C(=O)O
InChIInChI=1S/C22H22ClNO5/c1-3-27-20(22(25)26)11-15-8-9-17(10-14(15)2)28-12-16-13-29-21(24-16)18-6-4-5-7-19(18)23/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyYTOHCLWGSVKAFE-FQEVSTJZSA-N
MW415.87 g/mol
LogP4.91
Rot. Bonds9

About (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid (PubChem CID 69283390) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
PubChem CID69283390
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2coc(-c3ccccc3Cl)n2)cc1C)C(=O)O
InChIInChI=1S/C22H22ClNO5/c1-3-27-20(22(25)26)11-15-8-9-17(10-14(15)2)28-12-16-13-29-21(24-16)18-6-4-5-7-19(18)23/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyYTOHCLWGSVKAFE-FQEVSTJZSA-N
XLogP4.91
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid (CID 69283390) is (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCc2coc(-c3ccccc3Cl)n2)cc1C)C(=O)O.
What is the InChIKey of (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?
The InChIKey is YTOHCLWGSVKAFE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-3-27-20(22(25)26)11-15-8-9-17(10-14(15)2)28-12-16-13-29-21(24-16)18-6-4-5-7-19(18)23/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid has a molecular weight of 415.87 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 69283390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).