methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate

C25H23NO4 — CID 25181883

IUPACmethyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(N3CCC(C)(c4ccccc4)OC3=O)c2)cc1
InChIInChI=1S/C25H23NO4/c1-25(21-8-4-3-5-9-21)15-16-26(24(28)30-25)22-10-6-7-20(17-22)18-11-13-19(14-12-18)23(27)29-2/h3-14,17H,15-16H2,1-2H3
InChIKeyCFGUOPROCQBABB-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.40
Rot. Bonds4

About methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate

methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate (PubChem CID 25181883) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate
PubChem CID25181883
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namemethyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(N3CCC(C)(c4ccccc4)OC3=O)c2)cc1
InChIInChI=1S/C25H23NO4/c1-25(21-8-4-3-5-9-21)15-16-26(24(28)30-25)22-10-6-7-20(17-22)18-11-13-19(14-12-18)23(27)29-2/h3-14,17H,15-16H2,1-2H3
InChIKeyCFGUOPROCQBABB-UHFFFAOYSA-N
XLogP5.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate?
The IUPAC name of methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate (CID 25181883) is methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate is COC(=O)c1ccc(-c2cccc(N3CCC(C)(c4ccccc4)OC3=O)c2)cc1.
What is the InChIKey of methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate?
The InChIKey is CFGUOPROCQBABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-25(21-8-4-3-5-9-21)15-16-26(24(28)30-25)22-10-6-7-20(17-22)18-11-13-19(14-12-18)23(27)29-2/h3-14,17H,15-16H2,1-2H3.
What are the key properties of methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate?
methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate has a molecular weight of 401.46 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl)phenyl]benzoate is sourced from PubChem (CID 25181883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).