4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid

C19H18N2O5 — CID 23409301

IUPAC4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
SMILESCc1ccc2c(c1)N(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)C(C)O2
InChIInChI=1S/C19H18N2O5/c1-11-3-8-16-15(9-11)21(18(23)12(2)26-16)10-17(22)20-14-6-4-13(5-7-14)19(24)25/h3-9,12H,10H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyXSXKJLSKSYFRRJ-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.45
Rot. Bonds4

About 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid

4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid (PubChem CID 23409301) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
PubChem CID23409301
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
SMILESCc1ccc2c(c1)N(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)C(C)O2
InChIInChI=1S/C19H18N2O5/c1-11-3-8-16-15(9-11)21(18(23)12(2)26-16)10-17(22)20-14-6-4-13(5-7-14)19(24)25/h3-9,12H,10H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyXSXKJLSKSYFRRJ-UHFFFAOYSA-N
XLogP2.45
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)acetamide
CID 3225025
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
N-cyclopropyl-2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051566
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 84563116
2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-fluorophenyl)acetamide
CID 23409151
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
N-(4-butylphenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409217
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 84562499

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid (CID 23409301) is 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid is Cc1ccc2c(c1)N(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)C(C)O2.
What is the InChIKey of 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The InChIKey is XSXKJLSKSYFRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-11-3-8-16-15(9-11)21(18(23)12(2)26-16)10-17(22)20-14-6-4-13(5-7-14)19(24)25/h3-9,12H,10H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 23409301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).