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

C17H13NO5 — CID 67890566

IUPACmethyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc(=O)c3cc(OC)ccc3o2)c1
InChIInChI=1S/C17H13NO5/c1-21-12-6-7-14-13(9-12)15(19)18-16(23-14)10-4-3-5-11(8-10)17(20)22-2/h3-9H,1-2H3
InChIKeyOTGOUHNZQIQDTG-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.65
Rot. Bonds3

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

methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate (PubChem CID 67890566) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate
PubChem CID67890566
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc(=O)c3cc(OC)ccc3o2)c1
InChIInChI=1S/C17H13NO5/c1-21-12-6-7-14-13(9-12)15(19)18-16(23-14)10-4-3-5-11(8-10)17(20)22-2/h3-9H,1-2H3
InChIKeyOTGOUHNZQIQDTG-UHFFFAOYSA-N
XLogP2.65
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate
CID 67279845
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
dimethyl 2-(3-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953608
2-(2-hydroxy-5-methoxyphenyl)-1,3-benzoxazin-4-one
CID 135763141
methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 90131153
prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 91681366
3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid
CID 59828587
ethane;methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 144620321
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
methyl 3-[4-[[4-(hydroxymethyl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 23076400

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate?
The IUPAC name of methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate (CID 67890566) is methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate.
What is the SMILES notation for methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate?
The canonical SMILES for methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate is COC(=O)c1cccc(-c2nc(=O)c3cc(OC)ccc3o2)c1.
What is the InChIKey of methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate?
The InChIKey is OTGOUHNZQIQDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-21-12-6-7-14-13(9-12)15(19)18-16(23-14)10-4-3-5-11(8-10)17(20)22-2/h3-9H,1-2H3.
What are the key properties of methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate?
methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate has a molecular weight of 311.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate is sourced from PubChem (CID 67890566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).