ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate

C18H17NO4 — CID 10662803

IUPACethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H17NO4/c1-2-22-18(21)16-17(20)19(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)23-16/h3-11,16H,2,12H2,1H3
InChIKeyRWDUMBYZHAPRFY-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.54
Rot. Bonds4

About ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate

ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate (PubChem CID 10662803) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
PubChem CID10662803
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H17NO4/c1-2-22-18(21)16-17(20)19(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)23-16/h3-11,16H,2,12H2,1H3
InChIKeyRWDUMBYZHAPRFY-UHFFFAOYSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate
CID 101261137
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate
CID 67713885
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278808
9-benzyl-12-(3,3-dimethylbutanoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162811046

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate (CID 10662803) is ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1Oc2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The InChIKey is RWDUMBYZHAPRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-22-18(21)16-17(20)19(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)23-16/h3-11,16H,2,12H2,1H3.
What are the key properties of ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate?
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 10662803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).