methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate

C17H15NO4 — CID 17047028

IUPACmethyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C17H15NO4/c1-21-17(20)13-8-6-12(7-9-13)10-18-14-4-2-3-5-15(14)22-11-16(18)19/h2-9H,10-11H2,1H3
InChIKeyJDORZQTYRQDOAD-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.40
Rot. Bonds3

About methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate

methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (PubChem CID 17047028) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
PubChem CID17047028
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C17H15NO4/c1-21-17(20)13-8-6-12(7-9-13)10-18-14-4-2-3-5-15(14)22-11-16(18)19/h2-9H,10-11H2,1H3
InChIKeyJDORZQTYRQDOAD-UHFFFAOYSA-N
XLogP2.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 7413170
propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411234
N-(2-methoxyethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxamide
CID 42786181
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916
methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 141336423
N-(2-methoxyethyl)-4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 3882899
4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one
CID 54161143

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (CID 17047028) is methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)COc3ccccc32)cc1.
What is the InChIKey of methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The InChIKey is JDORZQTYRQDOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-17(20)13-8-6-12(7-9-13)10-18-14-4-2-3-5-15(14)22-11-16(18)19/h2-9H,10-11H2,1H3.
What are the key properties of methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate has a molecular weight of 297.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is sourced from PubChem (CID 17047028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).