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

C18H16N2O5 — CID 23409297

IUPAC4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
SMILESCC1Oc2ccccc2N(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C18H16N2O5/c1-11-17(22)20(14-4-2-3-5-15(14)25-11)10-16(21)19-13-8-6-12(7-9-13)18(23)24/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24)
InChIKeyPKYNTULYPJPFPN-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.14
Rot. Bonds4

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

4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid (PubChem CID 23409297) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
PubChem CID23409297
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
SMILESCC1Oc2ccccc2N(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C18H16N2O5/c1-11-17(22)20(14-4-2-3-5-15(14)25-11)10-16(21)19-13-8-6-12(7-9-13)18(23)24/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24)
InChIKeyPKYNTULYPJPFPN-UHFFFAOYSA-N
XLogP2.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409301
methyl 3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
CID 41293042
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 71898656
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470
N'-methyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-phenylacetohydrazide
CID 18132260
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 41324108
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 23409985
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24586754
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid (CID 23409297) is 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid is CC1Oc2ccccc2N(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The InChIKey is PKYNTULYPJPFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11-17(22)20(14-4-2-3-5-15(14)25-11)10-16(21)19-13-8-6-12(7-9-13)18(23)24/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 23409297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).