2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid

C18H15ClN2O5 — CID 39060055

IUPAC2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
SMILESCc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H15ClN2O5/c1-10-2-5-14-15(6-10)26-17(23)9-21(14)8-16(22)20-11-3-4-13(19)12(7-11)18(24)25/h2-7H,8-9H2,1H3,(H,20,22)(H,24,25)
InChIKeyJHLOKMILSJXIQD-UHFFFAOYSA-N
MW374.78 g/mol
LogP2.71
Rot. Bonds4

About 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid

2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid (PubChem CID 39060055) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
PubChem CID39060055
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
SMILESCc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H15ClN2O5/c1-10-2-5-14-15(6-10)26-17(23)9-21(14)8-16(22)20-11-3-4-13(19)12(7-11)18(24)25/h2-7H,8-9H2,1H3,(H,20,22)(H,24,25)
InChIKeyJHLOKMILSJXIQD-UHFFFAOYSA-N
XLogP2.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39058832
N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060219
2-hydroxy-4-[[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39069910
N-(3-chloro-4-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837562
ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059882
N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060014
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059094
5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 39059719
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 39067795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid (CID 39060055) is 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid is Cc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
The InChIKey is JHLOKMILSJXIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-10-2-5-14-15(6-10)26-17(23)9-21(14)8-16(22)20-11-3-4-13(19)12(7-11)18(24)25/h2-7H,8-9H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid?
2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid has a molecular weight of 374.78 g/mol, XLogP of 2.71, 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-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 39060055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).