[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C22H17BrF2N2O3 — CID 23969696

IUPAC[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C22H17BrF2N2O3/c23-15-9-12(24)10-16(25)21(15)27-19(28)11-30-22(29)20-13-5-1-3-7-17(13)26-18-8-4-2-6-14(18)20/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,28)
InChIKeyQCIADELZEIWXIN-UHFFFAOYSA-N
MW475.29 g/mol
LogP4.95
Rot. Bonds4

About [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23969696) has the molecular formula C22H17BrF2N2O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23969696
Molecular FormulaC22H17BrF2N2O3
Molecular Weight475.29 g/mol
Exact Mass474.04
IUPAC Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C22H17BrF2N2O3/c23-15-9-12(24)10-16(25)21(15)27-19(28)11-30-22(29)20-13-5-1-3-7-17(13)26-18-8-4-2-6-14(18)20/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,28)
InChIKeyQCIADELZEIWXIN-UHFFFAOYSA-N
XLogP4.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829659
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23969689
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789135
[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913819
[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599687
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599852
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23857980
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889926
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599698
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23884896

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23969696) is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is QCIADELZEIWXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N2O3/c23-15-9-12(24)10-16(25)21(15)27-19(28)11-30-22(29)20-13-5-1-3-7-17(13)26-18-8-4-2-6-14(18)20/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,28).
What are the key properties of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 475.29 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23969696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).