methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

C18H14Cl2N2O5 — CID 39059735

IUPACmethyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C18H14Cl2N2O5/c1-26-18(25)10-2-4-12(20)13(6-10)21-16(23)8-22-9-17(24)27-15-5-3-11(19)7-14(15)22/h2-7H,8-9H2,1H3,(H,21,23)
InChIKeyOEUKPDOKRSJFJH-UHFFFAOYSA-N
MW409.23 g/mol
LogP3.14
Rot. Bonds4

About methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (PubChem CID 39059735) has the molecular formula C18H14Cl2N2O5 and a molecular weight of 409.23 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
PubChem CID39059735
Molecular FormulaC18H14Cl2N2O5
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Namemethyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C18H14Cl2N2O5/c1-26-18(25)10-2-4-12(20)13(6-10)21-16(23)8-22-9-17(24)27-15-5-3-11(19)7-14(15)22/h2-7H,8-9H2,1H3,(H,21,23)
InChIKeyOEUKPDOKRSJFJH-UHFFFAOYSA-N
XLogP3.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 39059673
N-(5-acetamido-2-methoxyphenyl)-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 56761541
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39059327
2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059626
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 39059772
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 39067359
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 39067406

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (CID 39059735) is methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The InChIKey is OEUKPDOKRSJFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5/c1-26-18(25)10-2-4-12(20)13(6-10)21-16(23)8-22-9-17(24)27-15-5-3-11(19)7-14(15)22/h2-7H,8-9H2,1H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate has a molecular weight of 409.23 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 39059735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).