4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid

C18H17NO5 — CID 126645265

IUPAC4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C(C)Oc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C18H17NO5/c1-11-17(20)19(10-12-3-6-14(23-2)7-4-12)15-9-13(18(21)22)5-8-16(15)24-11/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyIWEAOAWWBPIWPZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.71
Rot. Bonds4

About 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid

4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid (PubChem CID 126645265) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
PubChem CID126645265
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C(C)Oc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C18H17NO5/c1-11-17(20)19(10-12-3-6-14(23-2)7-4-12)15-9-13(18(21)22)5-8-16(15)24-11/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyIWEAOAWWBPIWPZ-UHFFFAOYSA-N
XLogP2.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356115
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645868
N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683173
4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
CID 126472260
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645943
6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82019437
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid (CID 126645265) is 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid is COc1ccc(CN2C(=O)C(C)Oc3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is IWEAOAWWBPIWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11-17(20)19(10-12-3-6-14(23-2)7-4-12)15-9-13(18(21)22)5-8-16(15)24-11/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 126645265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).