2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide

C24H22ClFN4O2 — CID 122431360

IUPAC2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cc(Cl)ccc2F)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C24H22ClFN4O2/c1-2-32-22-14-21(18-13-16(25)6-8-19(18)26)30-20-12-15(5-7-17(20)22)24(31)29-9-3-4-23-27-10-11-28-23/h5-8,10-14H,2-4,9H2,1H3,(H,27,28)(H,29,31)
InChIKeyAMTOKYCGOARJKA-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.18
Rot. Bonds8

About 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide

2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide (PubChem CID 122431360) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide
PubChem CID122431360
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cc(Cl)ccc2F)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C24H22ClFN4O2/c1-2-32-22-14-21(18-13-16(25)6-8-19(18)26)30-20-12-15(5-7-17(20)22)24(31)29-9-3-4-23-27-10-11-28-23/h5-8,10-14H,2-4,9H2,1H3,(H,27,28)(H,29,31)
InChIKeyAMTOKYCGOARJKA-UHFFFAOYSA-N
XLogP5.18
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.18
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 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide (CID 122431360) is 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2cc(Cl)ccc2F)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide?
The InChIKey is AMTOKYCGOARJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-2-32-22-14-21(18-13-16(25)6-8-19(18)26)30-20-12-15(5-7-17(20)22)24(31)29-9-3-4-23-27-10-11-28-23/h5-8,10-14H,2-4,9H2,1H3,(H,27,28)(H,29,31).
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide?
2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).