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

C21H20N2O4 — CID 1181299

IUPACethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3ccccc23)cc1
InChIInChI=1S/C21H20N2O4/c1-3-26-20(24)14-9-11-15(12-10-14)23-19-16-7-5-6-8-18(16)22-13-17(19)21(25)27-4-2/h5-13H,3-4H2,1-2H3,(H,22,23)
InChIKeyWJKFVGHZOWDVLH-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.33
Rot. Bonds6

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

ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate (PubChem CID 1181299) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
PubChem CID1181299
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3ccccc23)cc1
InChIInChI=1S/C21H20N2O4/c1-3-26-20(24)14-9-11-15(12-10-14)23-19-16-7-5-6-8-18(16)22-13-17(19)21(25)27-4-2/h5-13H,3-4H2,1-2H3,(H,22,23)
InChIKeyWJKFVGHZOWDVLH-UHFFFAOYSA-N
XLogP4.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate (CID 1181299) is ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate is CCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3ccccc23)cc1.
What is the InChIKey of ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate?
The InChIKey is WJKFVGHZOWDVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-26-20(24)14-9-11-15(12-10-14)23-19-16-7-5-6-8-18(16)22-13-17(19)21(25)27-4-2/h5-13H,3-4H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate?
ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate is sourced from PubChem (CID 1181299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).