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

C23H27NO5 — CID 22118299

IUPACethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)(C)N2COC(C)=C(c3ccccc3)C2=O)CC=CC1
InChIInChI=1S/C23H27NO5/c1-5-28-21(27)23(13-9-10-14-23)20(26)22(3,4)24-15-29-16(2)18(19(24)25)17-11-7-6-8-12-17/h6-12H,5,13-15H2,1-4H3
InChIKeyNQWKPDWOFDORGO-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.48
Rot. Bonds6

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

ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate (PubChem CID 22118299) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate
PubChem CID22118299
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Nameethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)(C)N2COC(C)=C(c3ccccc3)C2=O)CC=CC1
InChIInChI=1S/C23H27NO5/c1-5-28-21(27)23(13-9-10-14-23)20(26)22(3,4)24-15-29-16(2)18(19(24)25)17-11-7-6-8-12-17/h6-12H,5,13-15H2,1-4H3
InChIKeyNQWKPDWOFDORGO-UHFFFAOYSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.48
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-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]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-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate (CID 22118299) is ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate is CCOC(=O)C1(C(=O)C(C)(C)N2COC(C)=C(c3ccccc3)C2=O)CC=CC1.
What is the InChIKey of ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is NQWKPDWOFDORGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-28-21(27)23(13-9-10-14-23)20(26)22(3,4)24-15-29-16(2)18(19(24)25)17-11-7-6-8-12-17/h6-12H,5,13-15H2,1-4H3.
What are the key properties of ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate?
ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 22118299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).