dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate

C22H31NO9 — CID 15258037

IUPACdimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate
SMILESCCOC1(OCC)OC(C(=O)OC)=C(C(=O)OC)N(c2ccccc2)C1(OCC)OCC
InChIInChI=1S/C22H31NO9/c1-7-28-21(29-8-2)22(30-9-3,31-10-4)32-18(20(25)27-6)17(19(24)26-5)23(21)16-14-12-11-13-15-16/h11-15H,7-10H2,1-6H3
InChIKeyCFODCGPPFCBOOY-UHFFFAOYSA-N
MW453.49 g/mol
LogP2.53
Rot. Bonds11

About dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate

dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate (PubChem CID 15258037) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate
PubChem CID15258037
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Namedimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate
SMILESCCOC1(OCC)OC(C(=O)OC)=C(C(=O)OC)N(c2ccccc2)C1(OCC)OCC
InChIInChI=1S/C22H31NO9/c1-7-28-21(29-8-2)22(30-9-3,31-10-4)32-18(20(25)27-6)17(19(24)26-5)23(21)16-14-12-11-13-15-16/h11-15H,7-10H2,1-6H3
InChIKeyCFODCGPPFCBOOY-UHFFFAOYSA-N
XLogP2.53
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-(2,3-dihydrofuran-5-yl)-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate
CID 91218349
Dimethyl 3-(2-hydroxyethoxy)phenylaminofumarate
CID 129796782
ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate
CID 135009810
Mtlveexuuianci-dtqazkpqsa-
CID 13245781
dimethyl (Z)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate
CID 13245782
dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate
CID 102235626
diethyl 2,6-dimethyl-4-phenyl-1H-pyrazine-3,5-dicarboxylate
CID 13477412
Diethyl 3,5-dimethyl-1,4-diphenylpyrazine-2,6-dicarboxylate
CID 101875460
diethyl 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate
CID 130341001
diethyl 3,5-dimethyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-phenylpyrazine-2,6-dicarboxylate
CID 135291112
Ethane;methyl 4-anilino-5-methoxy-6-oxopyran-2-carboxylate
CID 172587749
ethyl 5-methoxy-4-(N-methylanilino)-6-oxopyran-2-carboxylate
CID 172587772

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate (CID 15258037) is dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate is CCOC1(OCC)OC(C(=O)OC)=C(C(=O)OC)N(c2ccccc2)C1(OCC)OCC.
What is the InChIKey of dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate?
The InChIKey is CFODCGPPFCBOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO9/c1-7-28-21(29-8-2)22(30-9-3,31-10-4)32-18(20(25)27-6)17(19(24)26-5)23(21)16-14-12-11-13-15-16/h11-15H,7-10H2,1-6H3.
What are the key properties of dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate?
dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate has a molecular weight of 453.49 g/mol, XLogP of 2.53, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5,6,6-tetraethoxy-4-phenyl-1,4-oxazine-2,3-dicarboxylate is sourced from PubChem (CID 15258037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).