diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate

C17H17NO6 — CID 11174931

IUPACdiethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(-c2ccccc2)[nH]oc1=O)C(=O)OCC
InChIInChI=1S/C17H17NO6/c1-3-22-15(19)13(16(20)23-4-2)10-12-14(18-24-17(12)21)11-8-6-5-7-9-11/h5-10,18H,3-4H2,1-2H3
InChIKeyHLLCJVONRBOTKC-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.14
Rot. Bonds6

About diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate

diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate (PubChem CID 11174931) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate
PubChem CID11174931
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namediethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(-c2ccccc2)[nH]oc1=O)C(=O)OCC
InChIInChI=1S/C17H17NO6/c1-3-22-15(19)13(16(20)23-4-2)10-12-14(18-24-17(12)21)11-8-6-5-7-9-11/h5-10,18H,3-4H2,1-2H3
InChIKeyHLLCJVONRBOTKC-UHFFFAOYSA-N
XLogP2.14
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

hydrocinnamic acid, alpha-(ethoxyhydroxymethylene)-beta-oxo-, ethyl ester, beta-oxime, sodium salt
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3-Phenyl-4-methyl-5-hydroxy-isoxazole
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Ethyl 5-oxo-3-phenyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 13809574
Diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
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diethyl 2-[(Z)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
CID 6364789
Ethyl 3-amino-3-phenylprop-2-enoate
CID 312934
ethyl (Z)-3-amino-2-methyl-3-phenylprop-2-enoate
CID 6087699
ethyl (E)-3-amino-3-phenylprop-2-enoate
CID 10797788
Diethyl [amino(phenyl)methylidene]propanedioate
CID 11010805
Methyl 5-methoxymethylene-3-[4-fluorophenyl]isoxazole 4-carboxylate
CID 69587864
Diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate
CID 70542867

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate (CID 11174931) is diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate is CCOC(=O)C(=Cc1c(-c2ccccc2)[nH]oc1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate?
The InChIKey is HLLCJVONRBOTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-3-22-15(19)13(16(20)23-4-2)10-12-14(18-24-17(12)21)11-8-6-5-7-9-11/h5-10,18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate?
diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate has a molecular weight of 331.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate is sourced from PubChem (CID 11174931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).