8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

C23H25FN2O4 — CID 53494925

IUPAC8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCC(F)c3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C23H25FN2O4/c1-3-4-12-30-21-19(29-2)11-10-16-13-17(23(28)26-20(16)21)22(27)25-14-18(24)15-8-6-5-7-9-15/h5-11,13,18H,3-4,12,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyFNTMGRNAIKUGDA-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.16
Rot. Bonds9

About 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 53494925) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID53494925
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCC(F)c3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C23H25FN2O4/c1-3-4-12-30-21-19(29-2)11-10-16-13-17(23(28)26-20(16)21)22(27)25-14-18(24)15-8-6-5-7-9-15/h5-11,13,18H,3-4,12,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyFNTMGRNAIKUGDA-UHFFFAOYSA-N
XLogP4.16
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.16
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-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (CID 53494925) is 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is CCCCOc1c(OC)ccc2cc(C(=O)NCC(F)c3ccccc3)c(=O)[nH]c12.
What is the InChIKey of 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is FNTMGRNAIKUGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-3-4-12-30-21-19(29-2)11-10-16-13-17(23(28)26-20(16)21)22(27)25-14-18(24)15-8-6-5-7-9-15/h5-11,13,18H,3-4,12,14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 53494925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).