[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

C17H12ClF3N2O4 — CID 9007151

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H12ClF3N2O4/c18-10-2-1-3-12(20)16(10)17(26)27-8-15(25)22-7-14(24)23-9-4-5-11(19)13(21)6-9/h1-6H,7-8H2,(H,22,25)(H,23,24)
InChIKeyKORMVZBJDJZODW-UHFFFAOYSA-N
MW400.74 g/mol
LogP2.67
Rot. Bonds6

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 9007151) has the molecular formula C17H12ClF3N2O4 and a molecular weight of 400.74 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID9007151
Molecular FormulaC17H12ClF3N2O4
Molecular Weight400.74 g/mol
Exact Mass400.04
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H12ClF3N2O4/c18-10-2-1-3-12(20)16(10)17(26)27-8-15(25)22-7-14(24)23-9-4-5-11(19)13(21)6-9/h1-6H,7-8H2,(H,22,25)(H,23,24)
InChIKeyKORMVZBJDJZODW-UHFFFAOYSA-N
XLogP2.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820358
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342392
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2388592
[2-(3-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515596
[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820713
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884
[2-(4-chloroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723836
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 9229414
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346635

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 9007151) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is O=C(COC(=O)c1c(F)cccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is KORMVZBJDJZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4/c18-10-2-1-3-12(20)16(10)17(26)27-8-15(25)22-7-14(24)23-9-4-5-11(19)13(21)6-9/h1-6H,7-8H2,(H,22,25)(H,23,24).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 400.74 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 9007151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).