N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide

C28H35FN2O4 — CID 23555592

IUPACN-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide
SMILESCCCCCOc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OCCCCC
InChIInChI=1S/C28H35FN2O4/c1-3-5-7-17-34-24-14-11-21-19-23(27(32)30-16-15-20-9-12-22(29)13-10-20)28(33)31-25(21)26(24)35-18-8-6-4-2/h9-14,19H,3-8,15-18H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyRXVBGYSFQAXULC-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.78
Rot. Bonds14

About N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide

N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide (PubChem CID 23555592) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide
PubChem CID23555592
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide
SMILESCCCCCOc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OCCCCC
InChIInChI=1S/C28H35FN2O4/c1-3-5-7-17-34-24-14-11-21-19-23(27(32)30-16-15-20-9-12-22(29)13-10-20)28(33)31-25(21)26(24)35-18-8-6-4-2/h9-14,19H,3-8,15-18H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyRXVBGYSFQAXULC-UHFFFAOYSA-N
XLogP5.78
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.78
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 N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide (CID 23555592) is N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide is CCCCCOc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OCCCCC.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide?
The InChIKey is RXVBGYSFQAXULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-3-5-7-17-34-24-14-11-21-19-23(27(32)30-16-15-20-9-12-22(29)13-10-20)28(33)31-25(21)26(24)35-18-8-6-4-2/h9-14,19H,3-8,15-18H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 5.78, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23555592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).