benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate

C22H21NO5 — CID 19354598

IUPACbenzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)N1COC(C=O)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H21NO5/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)23-15-28-18(13-24)19(20(23)25)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3
InChIKeyAPIQPRBWIVQRIV-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.93
Rot. Bonds6

About benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate

benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate (PubChem CID 19354598) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate
PubChem CID19354598
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namebenzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)N1COC(C=O)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H21NO5/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)23-15-28-18(13-24)19(20(23)25)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3
InChIKeyAPIQPRBWIVQRIV-UHFFFAOYSA-N
XLogP2.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate?
The IUPAC name of benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate (CID 19354598) is benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate.
What is the SMILES notation for benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate?
The canonical SMILES for benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate is CC(C)(C(=O)OCc1ccccc1)N1COC(C=O)=C(c2ccccc2)C1=O.
What is the InChIKey of benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate?
The InChIKey is APIQPRBWIVQRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)23-15-28-18(13-24)19(20(23)25)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3.
What are the key properties of benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate?
benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate has a molecular weight of 379.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-formyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoate is sourced from PubChem (CID 19354598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).