diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate

C27H25N3O4 — CID 23936289

IUPACdiethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(Nc4ccccc4)cc3)c2c1
InChIInChI=1S/C27H25N3O4/c1-3-33-26(31)18-10-15-24-22(16-18)25(23(17-28-24)27(32)34-4-2)30-21-13-11-20(12-14-21)29-19-8-6-5-7-9-19/h5-17,29H,3-4H2,1-2H3,(H,28,30)
InChIKeyFZEKVIYKMFVGEA-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.08
Rot. Bonds8

About diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate

diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate (PubChem CID 23936289) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
PubChem CID23936289
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Namediethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(Nc4ccccc4)cc3)c2c1
InChIInChI=1S/C27H25N3O4/c1-3-33-26(31)18-10-15-24-22(16-18)25(23(17-28-24)27(32)34-4-2)30-21-13-11-20(12-14-21)29-19-8-6-5-7-9-19/h5-17,29H,3-4H2,1-2H3,(H,28,30)
InChIKeyFZEKVIYKMFVGEA-UHFFFAOYSA-N
XLogP6.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
CID 1190175
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
CID 1187581
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
CID 66715427
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate (CID 23936289) is diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate is CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(Nc4ccccc4)cc3)c2c1.
What is the InChIKey of diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate?
The InChIKey is FZEKVIYKMFVGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-3-33-26(31)18-10-15-24-22(16-18)25(23(17-28-24)27(32)34-4-2)30-21-13-11-20(12-14-21)29-19-8-6-5-7-9-19/h5-17,29H,3-4H2,1-2H3,(H,28,30).
What are the key properties of diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate?
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate has a molecular weight of 455.51 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 23936289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).