ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate

C22H19N3O4 — CID 17016669

IUPACethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3c(C#N)cccc23)cc1
InChIInChI=1S/C22H19N3O4/c1-3-28-21(26)14-8-10-16(11-9-14)25-20-17-7-5-6-15(12-23)19(17)24-13-18(20)22(27)29-4-2/h5-11,13H,3-4H2,1-2H3,(H,24,25)
InChIKeyFVHLIXXSPOWWKL-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.20
Rot. Bonds6

About ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate

ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate (PubChem CID 17016669) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
PubChem CID17016669
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Nameethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3c(C#N)cccc23)cc1
InChIInChI=1S/C22H19N3O4/c1-3-28-21(26)14-8-10-16(11-9-14)25-20-17-7-5-6-15(12-23)19(17)24-13-18(20)22(27)29-4-2/h5-11,13H,3-4H2,1-2H3,(H,24,25)
InChIKeyFVHLIXXSPOWWKL-UHFFFAOYSA-N
XLogP4.20
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate (CID 17016669) is ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate is CCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3c(C#N)cccc23)cc1.
What is the InChIKey of ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate?
The InChIKey is FVHLIXXSPOWWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-3-28-21(26)14-8-10-16(11-9-14)25-20-17-7-5-6-15(12-23)19(17)24-13-18(20)22(27)29-4-2/h5-11,13H,3-4H2,1-2H3,(H,24,25).
What are the key properties of ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate?
ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate is sourced from PubChem (CID 17016669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).