[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C19H17ClF2N2O4 — CID 7382611

IUPAC[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1cccc(NC(=O)CNC(=O)COC(=O)c2cc(F)c(F)cc2Cl)c1C
InChIInChI=1S/C19H17ClF2N2O4/c1-10-4-3-5-16(11(10)2)24-17(25)8-23-18(26)9-28-19(27)12-6-14(21)15(22)7-13(12)20/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJZPIAEKHKNFBPB-UHFFFAOYSA-N
MW410.80 g/mol
LogP3.15
Rot. Bonds6

About [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 7382611) has the molecular formula C19H17ClF2N2O4 and a molecular weight of 410.80 g/mol. Its IUPAC name is [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID7382611
Molecular FormulaC19H17ClF2N2O4
Molecular Weight410.80 g/mol
Exact Mass410.08
IUPAC Name[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1cccc(NC(=O)CNC(=O)COC(=O)c2cc(F)c(F)cc2Cl)c1C
InChIInChI=1S/C19H17ClF2N2O4/c1-10-4-3-5-16(11(10)2)24-17(25)8-23-18(26)9-28-19(27)12-6-14(21)15(22)7-13(12)20/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJZPIAEKHKNFBPB-UHFFFAOYSA-N
XLogP3.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate with MolForge

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Related Compounds

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55397271
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 24500971
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146879
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 28593523
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508409
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633220
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
2,4-dichloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]benzamide
CID 9342302
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7985319
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 7862075
N-(2,3-dimethylphenyl)-2-[[2-(2-fluorophenoxy)acetyl]amino]acetamide
CID 7501086

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 7382611) is [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is Cc1cccc(NC(=O)CNC(=O)COC(=O)c2cc(F)c(F)cc2Cl)c1C.
What is the InChIKey of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is JZPIAEKHKNFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4/c1-10-4-3-5-16(11(10)2)24-17(25)8-23-18(26)9-28-19(27)12-6-14(21)15(22)7-13(12)20/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 410.80 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7382611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).