ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate

C24H29NO5 — CID 22118262

IUPACethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)(C)N2COC(CC)=C(c3ccccc3)C2=O)CC=CC1
InChIInChI=1S/C24H29NO5/c1-5-18-19(17-12-8-7-9-13-17)20(26)25(16-30-18)23(3,4)21(27)24(14-10-11-15-24)22(28)29-6-2/h7-13H,5-6,14-16H2,1-4H3
InChIKeyDHMPEEWLWGLCOZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.87
Rot. Bonds7

About ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate

ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate (PubChem CID 22118262) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate
PubChem CID22118262
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nameethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)(C)N2COC(CC)=C(c3ccccc3)C2=O)CC=CC1
InChIInChI=1S/C24H29NO5/c1-5-18-19(17-12-8-7-9-13-17)20(26)25(16-30-18)23(3,4)21(27)24(14-10-11-15-24)22(28)29-6-2/h7-13H,5-6,14-16H2,1-4H3
InChIKeyDHMPEEWLWGLCOZ-UHFFFAOYSA-N
XLogP3.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
CID 19354573
ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
CID 22118347
tert butyl 2-(6-fluoromethyl-2,3-dihydro-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropanoate
CID 53882279
methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
CID 54288846
ethyl [5-(2-fluorophenyl)-2,3-dihydro-6-methyl-4-oxo-4H-1,3-oxazin-3-yl]-2-methylpropanoate
CID 86755276
Ethyl 2-methyl-2-(6-methyl-5-phenyl-2,3-dihydro-4-oxo-4H-1,3-oxazin-3-yl)-propionate
CID 10968683
methyl 2-methyl-2-(6-methyl-5-phenyl-2, 3-dihydro-4-oxo-4 H-1,3-oxazin-3-yl)-butyrate
CID 15456866
3-(2,4-dimethyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795442
3-(2,5-dimethyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795446
3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795450
6-methyl-3-(2-methyl-3-oxohexan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one
CID 18795456
6-methyl-5-phenyl-3-(2,4,4-trimethyl-3-oxopentan-2-yl)-2H-1,3-oxazin-4-one
CID 18795467

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate (CID 22118262) is ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate is CCOC(=O)C1(C(=O)C(C)(C)N2COC(CC)=C(c3ccccc3)C2=O)CC=CC1.
What is the InChIKey of ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is DHMPEEWLWGLCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-5-18-19(17-12-8-7-9-13-17)20(26)25(16-30-18)23(3,4)21(27)24(14-10-11-15-24)22(28)29-6-2/h7-13H,5-6,14-16H2,1-4H3.
What are the key properties of ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate?
ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 22118262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).