methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate

C16H11Cl2NO4 — CID 10428039

IUPACmethyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H11Cl2NO4/c1-23-16(22)13-5-3-2-4-12(13)14(20)15(21)19-11-7-9(17)6-10(18)8-11/h2-8H,1H3,(H,19,21)
InChIKeyJVKBTRHDIKGVDY-UHFFFAOYSA-N
MW352.17 g/mol
LogP3.60
Rot. Bonds4

About methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate

methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate (PubChem CID 10428039) has the molecular formula C16H11Cl2NO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate
PubChem CID10428039
Molecular FormulaC16H11Cl2NO4
Molecular Weight352.17 g/mol
Exact Mass351.01
IUPAC Namemethyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H11Cl2NO4/c1-23-16(22)13-5-3-2-4-12(13)14(20)15(21)19-11-7-9(17)6-10(18)8-11/h2-8H,1H3,(H,19,21)
InChIKeyJVKBTRHDIKGVDY-UHFFFAOYSA-N
XLogP3.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108512480
methyl 2-(3,5-dichlorophenoxy)benzoate
CID 15036758
methyl 2-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 108785394
methyl 2-[(2,5-dichlorophenyl)carbamoylamino]benzoate
CID 12761941
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987505
2-(2-chlorophenyl)-2-oxo-N-phenylacetamide
CID 123578791
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
N-(4-anilinophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108525447
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
methyl 2-(C-chloro-N-hydroxycarbonimidoyl)benzoate
CID 71367271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate?
The IUPAC name of methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate (CID 10428039) is methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate.
What is the SMILES notation for methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate?
The canonical SMILES for methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate is COC(=O)c1ccccc1C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate?
The InChIKey is JVKBTRHDIKGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO4/c1-23-16(22)13-5-3-2-4-12(13)14(20)15(21)19-11-7-9(17)6-10(18)8-11/h2-8H,1H3,(H,19,21).
What are the key properties of methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate?
methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate has a molecular weight of 352.17 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dichloroanilino)-2-oxoacetyl]benzoate is sourced from PubChem (CID 10428039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).