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

C24H27NO5 — CID 19354640

IUPACbenzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCCOCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C24H27NO5/c1-4-28-16-20-21(19-13-9-6-10-14-19)22(26)25(17-30-20)24(2,3)23(27)29-15-18-11-7-5-8-12-18/h5-14H,4,15-17H2,1-3H3
InChIKeyAUYBOWDVKRWLAA-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.77
Rot. Bonds8

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

benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (PubChem CID 19354640) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
PubChem CID19354640
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namebenzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCCOCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C24H27NO5/c1-4-28-16-20-21(19-13-9-6-10-14-19)22(26)25(17-30-20)24(2,3)23(27)29-15-18-11-7-5-8-12-18/h5-14H,4,15-17H2,1-3H3
InChIKeyAUYBOWDVKRWLAA-UHFFFAOYSA-N
XLogP3.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (CID 19354640) is benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is CCOCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The InChIKey is AUYBOWDVKRWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-28-16-20-21(19-13-9-6-10-14-19)22(26)25(17-30-20)24(2,3)23(27)29-15-18-11-7-5-8-12-18/h5-14H,4,15-17H2,1-3H3.
What are the key properties of benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate has a molecular weight of 409.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 19354640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).