ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

C22H21FN2O4 — CID 58763117

IUPACethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C22H21FN2O4/c1-4-29-22(28)18-11-17(21(27)25(2)3)16-10-14(12-24-19(16)20(18)26)9-13-5-7-15(23)8-6-13/h5-8,10-12,26H,4,9H2,1-3H3
InChIKeyFEUYSRVSLBYXIH-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.55
Rot. Bonds5

About ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (PubChem CID 58763117) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
PubChem CID58763117
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Nameethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C22H21FN2O4/c1-4-29-22(28)18-11-17(21(27)25(2)3)16-10-14(12-24-19(16)20(18)26)9-13-5-7-15(23)8-6-13/h5-8,10-12,26H,4,9H2,1-3H3
InChIKeyFEUYSRVSLBYXIH-UHFFFAOYSA-N
XLogP3.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (CID 58763117) is ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is CCOC(=O)c1cc(C(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The InChIKey is FEUYSRVSLBYXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-4-29-22(28)18-11-17(21(27)25(2)3)16-10-14(12-24-19(16)20(18)26)9-13-5-7-15(23)8-6-13/h5-8,10-12,26H,4,9H2,1-3H3.
What are the key properties of ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 58763117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).