[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C26H18F2N2O4 — CID 4022539

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CC2)Nc1ccc(F)cc1F
InChIInChI=1S/C26H18F2N2O4/c27-16-8-10-22(20(28)13-16)29-23(31)14-34-26(32)24-18-5-1-2-6-21(18)30-25-15(7-9-19(24)25)12-17-4-3-11-33-17/h1-6,8,10-13H,7,9,14H2,(H,29,31)
InChIKeyUJCATBOJWRICIX-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.39
Rot. Bonds5

About [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 4022539) has the molecular formula C26H18F2N2O4 and a molecular weight of 460.44 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID4022539
Molecular FormulaC26H18F2N2O4
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CC2)Nc1ccc(F)cc1F
InChIInChI=1S/C26H18F2N2O4/c27-16-8-10-22(20(28)13-16)29-23(31)14-34-26(32)24-18-5-1-2-6-21(18)30-25-15(7-9-19(24)25)12-17-4-3-11-33-17/h1-6,8,10-13H,7,9,14H2,(H,29,31)
InChIKeyUJCATBOJWRICIX-UHFFFAOYSA-N
XLogP5.39
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] (3Z)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98560336
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3399447
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8575528
(2-ethoxy-2-oxoethyl) (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 27015346
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8575531
[2-(methylamino)-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7959870
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6082902
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4216263
[2-(tert-butylamino)-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6245326
[2-(N-methylanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3459109
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6184108
(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4022315

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 4022539) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CC2)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is UJCATBOJWRICIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O4/c27-16-8-10-22(20(28)13-16)29-23(31)14-34-26(32)24-18-5-1-2-6-21(18)30-25-15(7-9-19(24)25)12-17-4-3-11-33-17/h1-6,8,10-13H,7,9,14H2,(H,29,31).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 460.44 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4022539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).