methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate

C18H17NO5 — CID 126645833

IUPACmethyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1ccc(OC)cc1)C(=O)CO2
InChIInChI=1S/C18H17NO5/c1-22-14-6-3-12(4-7-14)10-19-15-9-13(18(21)23-2)5-8-16(15)24-11-17(19)20/h3-9H,10-11H2,1-2H3
InChIKeyJKDKDTODLOGKOA-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.41
Rot. Bonds4

About methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 126645833) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID126645833
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1ccc(OC)cc1)C(=O)CO2
InChIInChI=1S/C18H17NO5/c1-22-14-6-3-12(4-7-14)10-19-15-9-13(18(21)23-2)5-8-16(15)24-11-17(19)20/h3-9H,10-11H2,1-2H3
InChIKeyJKDKDTODLOGKOA-UHFFFAOYSA-N
XLogP2.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
4-[(2,4-dimethoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645596
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
4-[(2-fluoro-4-methoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646017
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023940
methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 139659911
methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate
CID 135386151

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate (CID 126645833) is methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1ccc(OC)cc1)C(=O)CO2.
What is the InChIKey of methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is JKDKDTODLOGKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-22-14-6-3-12(4-7-14)10-19-15-9-13(18(21)23-2)5-8-16(15)24-11-17(19)20/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 126645833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).