8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

C22H23FN2O4 — CID 53494923

IUPAC8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(F)cc3)c(=O)[nH]c12
InChIInChI=1S/C22H23FN2O4/c1-3-4-11-29-20-18(28-2)10-7-15-12-17(22(27)25-19(15)20)21(26)24-13-14-5-8-16(23)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyJQYZYQKWXGNSIW-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.78
Rot. Bonds8

About 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 53494923) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID53494923
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(F)cc3)c(=O)[nH]c12
InChIInChI=1S/C22H23FN2O4/c1-3-4-11-29-20-18(28-2)10-7-15-12-17(22(27)25-19(15)20)21(26)24-13-14-5-8-16(23)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyJQYZYQKWXGNSIW-UHFFFAOYSA-N
XLogP3.78
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (CID 53494923) is 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is CCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(F)cc3)c(=O)[nH]c12.
What is the InChIKey of 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is JQYZYQKWXGNSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-3-4-11-29-20-18(28-2)10-7-15-12-17(22(27)25-19(15)20)21(26)24-13-14-5-8-16(23)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-N-[(4-fluorophenyl)methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 53494923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).