5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester

C20H17NO5 — CID 16505266

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)C3=CC=CC=C3OC
InChIInChI=1S/C20H17NO5/c1-13-18(19(21-26-13)14-8-4-3-5-9-14)20(23)25-12-16(22)15-10-6-7-11-17(15)24-2/h3-11H,12H2,1-2H3
InChIKeyCIQRNMVSAVSALI-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.70
Rot. Bonds7

About 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester

5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester (PubChem CID 16505266) has the molecular formula C20H17NO5 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester
PubChem CID16505266
Molecular FormulaC20H17NO5
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)C3=CC=CC=C3OC
InChIInChI=1S/C20H17NO5/c1-13-18(19(21-26-13)14-8-4-3-5-9-14)20(23)25-12-16(22)15-10-6-7-11-17(15)24-2/h3-11H,12H2,1-2H3
InChIKeyCIQRNMVSAVSALI-UHFFFAOYSA-N
XLogP3.70
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity491

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Mofezolac
CID 4237
Methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 727920
2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 569192
Methyl 3,5-diphenyl-1,2-oxazole-4-carboxylate
CID 827480
(7-Methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539745
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8099017
2-Oxo-2-phenylethyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate
CID 1016479
(4-Butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5051524
3,4-Bis(4-methoxyphenyl)-5-methylisoxazole
CID 3954928
5-(2-Hydroxyethyl)-3,4-bis(4-methoxyphenyl)isoxazole
CID 18998922
(Z)-2-Methoxy-5-[5-methoxycarbonyl-1-(3-methoxy-7-methylbenzo[d]isoxazol-5-yl)-pent-1-enyl]-3-methylbenzoic acid methyl ester
CID 42598488
2,2-Dideuterio-3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]phenyl]propanoic acid
CID 145970728

Frequently Asked Questions

What is the IUPAC name of 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester?
The IUPAC name of 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester (CID 16505266) is [2-(2-methoxyphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester?
The canonical SMILES for 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester is CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)C3=CC=CC=C3OC.
What is the InChIKey of 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester?
The InChIKey is CIQRNMVSAVSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-13-18(19(21-26-13)14-8-4-3-5-9-14)20(23)25-12-16(22)15-10-6-7-11-17(15)24-2/h3-11H,12H2,1-2H3.
What are the key properties of 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester?
5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester has a molecular weight of 351.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester is sourced from PubChem (CID 16505266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).