2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid

C17H13ClN2O5 — CID 39058832

IUPAC2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1CC(=O)Oc2ccccc21)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H13ClN2O5/c18-12-6-5-10(7-11(12)17(23)24)19-15(21)8-20-9-16(22)25-14-4-2-1-3-13(14)20/h1-7H,8-9H2,(H,19,21)(H,23,24)
InChIKeyXGSAEJISNDATOZ-UHFFFAOYSA-N
MW360.75 g/mol
LogP2.40
Rot. Bonds4

About 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid

2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid (PubChem CID 39058832) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
PubChem CID39058832
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1CC(=O)Oc2ccccc21)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H13ClN2O5/c18-12-6-5-10(7-11(12)17(23)24)19-15(21)8-20-9-16(22)25-14-4-2-1-3-13(14)20/h1-7H,8-9H2,(H,19,21)(H,23,24)
InChIKeyXGSAEJISNDATOZ-UHFFFAOYSA-N
XLogP2.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837562
2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39060055
5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 39059719
N-(4-fluorophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837565
N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837568
N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058739
2-(2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 39058916
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058981
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058913
2-hydroxy-4-[[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39069910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid (CID 39058832) is 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid is O=C(CN1CC(=O)Oc2ccccc21)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The InChIKey is XGSAEJISNDATOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-12-6-5-10(7-11(12)17(23)24)19-15(21)8-20-9-16(22)25-14-4-2-1-3-13(14)20/h1-7H,8-9H2,(H,19,21)(H,23,24).
What are the key properties of 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid has a molecular weight of 360.75 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 39058832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).