methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate

C16H12ClFN4O4 — CID 7705944

IUPACmethyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCC(=O)Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C16H12ClFN4O4/c1-25-16(24)9-2-5-13-14(6-9)22(21-20-13)26-8-15(23)19-10-3-4-12(18)11(17)7-10/h2-7H,8H2,1H3,(H,19,23)
InChIKeyCQCWMMPYTAXBAE-UHFFFAOYSA-N
MW378.75 g/mol
LogP2.08
Rot. Bonds5

About methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate

methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate (PubChem CID 7705944) has the molecular formula C16H12ClFN4O4 and a molecular weight of 378.75 g/mol. Its IUPAC name is methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
PubChem CID7705944
Molecular FormulaC16H12ClFN4O4
Molecular Weight378.75 g/mol
Exact Mass378.05
IUPAC Namemethyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCC(=O)Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C16H12ClFN4O4/c1-25-16(24)9-2-5-13-14(6-9)22(21-20-13)26-8-15(23)19-10-3-4-12(18)11(17)7-10/h2-7H,8H2,1H3,(H,19,23)
InChIKeyCQCWMMPYTAXBAE-UHFFFAOYSA-N
XLogP2.08
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.75
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706071
methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706094
2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-fluorophenyl)acetamide
CID 2108008
N-(3-chloro-4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697213
N-(4-bromo-3-methylphenyl)-2-(6-chlorobenzotriazol-1-yl)oxyacetamide
CID 2641213
methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706021
N-(3,4-difluorophenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 7701498
4-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26054829
N-(3,4-dichlorophenyl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 4132630
N-(1,3-benzodioxol-5-yl)-2-(6-chlorobenzotriazol-1-yl)oxyacetamide
CID 7696724
N-(3,4-difluorophenyl)-2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxyacetamide
CID 7696381
2-(6-chlorobenzotriazol-1-yl)oxy-N-(2-chlorophenyl)acetamide
CID 7696682

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The IUPAC name of methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate (CID 7705944) is methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate is COC(=O)c1ccc2nnn(OCC(=O)Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The InChIKey is CQCWMMPYTAXBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O4/c1-25-16(24)9-2-5-13-14(6-9)22(21-20-13)26-8-15(23)19-10-3-4-12(18)11(17)7-10/h2-7H,8H2,1H3,(H,19,23).
What are the key properties of methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate?
methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate has a molecular weight of 378.75 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate is sourced from PubChem (CID 7705944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).