[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C27H22N2O4 — CID 23738398

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H22N2O4/c30-25(28-18-13-15-20(16-14-18)33-19-7-2-1-3-8-19)17-32-27(31)26-21-9-4-5-11-23(21)29-24-12-6-10-22(24)26/h1-5,7-9,11,13-16H,6,10,12,17H2,(H,28,30)
InChIKeyDYXWHZLQRRNCEL-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.31
Rot. Bonds6

About [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 23738398) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID23738398
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H22N2O4/c30-25(28-18-13-15-20(16-14-18)33-19-7-2-1-3-8-19)17-32-27(31)26-21-9-4-5-11-23(21)29-24-12-6-10-22(24)26/h1-5,7-9,11,13-16H,6,10,12,17H2,(H,28,30)
InChIKeyDYXWHZLQRRNCEL-UHFFFAOYSA-N
XLogP5.31
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2463707
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2428416
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2642434
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(4-ethoxyanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7277152
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23792843
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599852
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2391516
[2-(4-nitroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7478232
[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599687
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2417329

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 23738398) is [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is DYXWHZLQRRNCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-25(28-18-13-15-20(16-14-18)33-19-7-2-1-3-8-19)17-32-27(31)26-21-9-4-5-11-23(21)29-24-12-6-10-22(24)26/h1-5,7-9,11,13-16H,6,10,12,17H2,(H,28,30).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 23738398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).