ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate

C28H32N2O9 — CID 158158969

IUPACethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)=O.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C
InChIInChI=1S/C14H17NO5.C14H15NO4/c1-4-20-14(18)12(9(2)16)15-13(17)10-5-7-11(19-3)8-6-10;1-4-18-14(16)12-9(2)19-13(15-12)10-5-7-11(17-3)8-6-10/h5-8,12H,4H2,1-3H3,(H,15,17);5-8H,4H2,1-3H3
InChIKeyFWANUWTVLPVGFX-UHFFFAOYSA-N
MW540.57 g/mol
LogP3.78
Rot. Bonds10

About ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate

ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 158158969) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID158158969
Molecular FormulaC28H32N2O9
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC Nameethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)=O.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C
InChIInChI=1S/C14H17NO5.C14H15NO4/c1-4-20-14(18)12(9(2)16)15-13(17)10-5-7-11(19-3)8-6-10;1-4-18-14(16)12-9(2)19-13(15-12)10-5-7-11(17-3)8-6-10/h5-8,12H,4H2,1-3H3,(H,15,17);5-8H,4H2,1-3H3
InChIKeyFWANUWTVLPVGFX-UHFFFAOYSA-N
XLogP3.78
TPSA143.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 2-(4-methoxyphenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 152807830
CID 157272804
CID 157272804
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727320
ethyl 2-[2-(4-methoxyphenyl)-4-methyl-1,3-oxazol-5-yl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 134997790
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727490
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727492
[2-oxo-2-(4-phenylphenyl)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727475
N-[1-(4-methoxyphenyl)propyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24606756
4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]-N-propan-2-ylbenzamide
CID 20916648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate (CID 158158969) is ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate is CCOC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)=O.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C.
What is the InChIKey of ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is FWANUWTVLPVGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5.C14H15NO4/c1-4-20-14(18)12(9(2)16)15-13(17)10-5-7-11(19-3)8-6-10;1-4-18-14(16)12-9(2)19-13(15-12)10-5-7-11(17-3)8-6-10/h5-8,12H,4H2,1-3H3,(H,15,17);5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate?
ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 540.57 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 158158969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).