methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate

C17H13NO4 — CID 58209979

IUPACmethyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(=O)c3cc(C)ccc3o2)cc1
InChIInChI=1S/C17H13NO4/c1-10-3-8-14-13(9-10)15(19)18-16(22-14)11-4-6-12(7-5-11)17(20)21-2/h3-9H,1-2H3
InChIKeyFYXDDPIHRHMVJH-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.95
Rot. Bonds2

About methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate

methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate (PubChem CID 58209979) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate
PubChem CID58209979
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namemethyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(=O)c3cc(C)ccc3o2)cc1
InChIInChI=1S/C17H13NO4/c1-10-3-8-14-13(9-10)15(19)18-16(22-14)11-4-6-12(7-5-11)17(20)21-2/h3-9H,1-2H3
InChIKeyFYXDDPIHRHMVJH-UHFFFAOYSA-N
XLogP2.95
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate?
The IUPAC name of methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate (CID 58209979) is methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate is COC(=O)c1ccc(-c2nc(=O)c3cc(C)ccc3o2)cc1.
What is the InChIKey of methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate?
The InChIKey is FYXDDPIHRHMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-3-8-14-13(9-10)15(19)18-16(22-14)11-4-6-12(7-5-11)17(20)21-2/h3-9H,1-2H3.
What are the key properties of methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate?
methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate has a molecular weight of 295.29 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate is sourced from PubChem (CID 58209979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).