6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline

C27H20ClFN4O3 — CID 155522481

IUPAC6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline
SMILESCc1ncc([N+](=O)[O-])n1CCOc1ccc(-c2cc(-c3ccccc3F)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C27H20ClFN4O3/c1-17-30-16-27(33(34)35)32(17)12-13-36-20-9-6-18(7-10-20)26-15-22(21-4-2-3-5-24(21)29)23-14-19(28)8-11-25(23)31-26/h2-11,14-16H,12-13H2,1H3
InChIKeyOVJRNPHPSXSOBY-UHFFFAOYSA-N
MW502.93 g/mol
LogP6.85
Rot. Bonds7

About 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline

6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline (PubChem CID 155522481) has the molecular formula C27H20ClFN4O3 and a molecular weight of 502.93 g/mol. Its IUPAC name is 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline.

Molecular Properties

Compound Name6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline
PubChem CID155522481
Molecular FormulaC27H20ClFN4O3
Molecular Weight502.93 g/mol
Exact Mass502.12
IUPAC Name6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline
SMILESCc1ncc([N+](=O)[O-])n1CCOc1ccc(-c2cc(-c3ccccc3F)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C27H20ClFN4O3/c1-17-30-16-27(33(34)35)32(17)12-13-36-20-9-6-18(7-10-20)26-15-22(21-4-2-3-5-24(21)29)23-14-19(28)8-11-25(23)31-26/h2-11,14-16H,12-13H2,1H3
InChIKeyOVJRNPHPSXSOBY-UHFFFAOYSA-N
XLogP6.85
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline?
The IUPAC name of 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline (CID 155522481) is 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline.
What is the SMILES notation for 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline?
The canonical SMILES for 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline is Cc1ncc([N+](=O)[O-])n1CCOc1ccc(-c2cc(-c3ccccc3F)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline?
The InChIKey is OVJRNPHPSXSOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O3/c1-17-30-16-27(33(34)35)32(17)12-13-36-20-9-6-18(7-10-20)26-15-22(21-4-2-3-5-24(21)29)23-14-19(28)8-11-25(23)31-26/h2-11,14-16H,12-13H2,1H3.
What are the key properties of 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline?
6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline has a molecular weight of 502.93 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-fluorophenyl)-2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]quinoline is sourced from PubChem (CID 155522481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).