ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate

C21H17FN2O3 — CID 58762906

IUPACethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
SMILESCCOC(=O)c1cc(C#N)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C21H17FN2O3/c1-3-27-21(25)18-10-15(11-23)17-9-14(12-24-19(17)20(18)26-2)8-13-4-6-16(22)7-5-13/h4-7,9-10,12H,3,8H2,1-2H3
InChIKeyZSJXXUODSUFTAW-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.02
Rot. Bonds5

About ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate

ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate (PubChem CID 58762906) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
PubChem CID58762906
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Nameethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
SMILESCCOC(=O)c1cc(C#N)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C21H17FN2O3/c1-3-27-21(25)18-10-15(11-23)17-9-14(12-24-19(17)20(18)26-2)8-13-4-6-16(22)7-5-13/h4-7,9-10,12H,3,8H2,1-2H3
InChIKeyZSJXXUODSUFTAW-UHFFFAOYSA-N
XLogP4.02
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate?
The IUPAC name of ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate (CID 58762906) is ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate.
What is the SMILES notation for ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate?
The canonical SMILES for ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate is CCOC(=O)c1cc(C#N)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate?
The InChIKey is ZSJXXUODSUFTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-3-27-21(25)18-10-15(11-23)17-9-14(12-24-19(17)20(18)26-2)8-13-4-6-16(22)7-5-13/h4-7,9-10,12H,3,8H2,1-2H3.
What are the key properties of ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate?
ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate is sourced from PubChem (CID 58762906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).