ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate

C19H18N2O7 — CID 168539099

IUPACethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1
InChIInChI=1S/C19H18N2O7/c1-4-25-18(24)14-10-26-15(21-14)11-7-5-6-8-13(11)20-9-12-16(22)27-19(2,3)28-17(12)23/h5-10,20H,4H2,1-3H3
InChIKeyTVHGWAILPZPOMW-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.65
Rot. Bonds5

About ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate

ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 168539099) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate
PubChem CID168539099
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Nameethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1
InChIInChI=1S/C19H18N2O7/c1-4-25-18(24)14-10-26-15(21-14)11-7-5-6-8-13(11)20-9-12-16(22)27-19(2,3)28-17(12)23/h5-10,20H,4H2,1-3H3
InChIKeyTVHGWAILPZPOMW-UHFFFAOYSA-N
XLogP2.65
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

ethyl 2-[2-(carbamothioylamino)phenyl]-1,3-oxazole-4-carboxylate
CID 169358237
ethyl 2-(2-chlorophenyl)-1,3-oxazole-4-carboxylate
CID 53407303
ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 166118947
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 142682727
ethyl 2-(5-fluoro-2-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 142693900
(4-methylphenyl) 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168537076
ethyl 2-(5-methylthiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 171366901
ethyl 2-[4-(phenoxycarbonylamino)phenyl]-1,3-oxazole-4-carboxylate
CID 164735405
1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 161082697
2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536968
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-oxazole-4-carboxylate
CID 114008821

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate (CID 168539099) is ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1.
What is the InChIKey of ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is TVHGWAILPZPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-4-25-18(24)14-10-26-15(21-14)11-7-5-6-8-13(11)20-9-12-16(22)27-19(2,3)28-17(12)23/h5-10,20H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 386.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 168539099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).