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

C17H12BrClF2N2O4 — CID 55397271

IUPAC[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H12BrClF2N2O4/c18-10-3-1-2-4-14(10)23-15(24)7-22-16(25)8-27-17(26)9-5-12(20)13(21)6-11(9)19/h1-6H,7-8H2,(H,22,25)(H,23,24)
InChIKeyLZOHBIHIAWTRCQ-UHFFFAOYSA-N
MW461.65 g/mol
LogP3.29
Rot. Bonds6

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

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 55397271) has the molecular formula C17H12BrClF2N2O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID55397271
Molecular FormulaC17H12BrClF2N2O4
Molecular Weight461.65 g/mol
Exact Mass459.96
IUPAC Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H12BrClF2N2O4/c18-10-3-1-2-4-14(10)23-15(24)7-22-16(25)8-27-17(26)9-5-12(20)13(21)6-11(9)19/h1-6H,7-8H2,(H,22,25)(H,23,24)
InChIKeyLZOHBIHIAWTRCQ-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.29
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-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate with MolForge

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Related Compounds

[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382611
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 55424504
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2432324
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
[2-(2-bromoanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629644
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 16524641
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 24500971
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 29434502
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509052
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 55397271) is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is O=C(COC(=O)c1cc(F)c(F)cc1Cl)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is LZOHBIHIAWTRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF2N2O4/c18-10-3-1-2-4-14(10)23-15(24)7-22-16(25)8-27-17(26)9-5-12(20)13(21)6-11(9)19/h1-6H,7-8H2,(H,22,25)(H,23,24).
What are the key properties of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 461.65 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 55397271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).