3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline

C23H16ClFN2O2 — CID 8967144

IUPAC3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(F)cc3)c(CCCl)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H16ClFN2O2/c24-13-12-19-22(15-4-2-1-3-5-15)20-14-18(27(28)29)10-11-21(20)26-23(19)16-6-8-17(25)9-7-16/h1-11,14H,12-13H2
InChIKeyUXGJHTLAWVLIOJ-UHFFFAOYSA-N
MW406.84 g/mol
LogP6.40
Rot. Bonds5

About 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline

3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline (PubChem CID 8967144) has the molecular formula C23H16ClFN2O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
PubChem CID8967144
Molecular FormulaC23H16ClFN2O2
Molecular Weight406.84 g/mol
Exact Mass406.09
IUPAC Name3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(F)cc3)c(CCCl)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H16ClFN2O2/c24-13-12-19-22(15-4-2-1-3-5-15)20-14-18(27(28)29)10-11-21(20)26-23(19)16-6-8-17(25)9-7-16/h1-11,14H,12-13H2
InChIKeyUXGJHTLAWVLIOJ-UHFFFAOYSA-N
XLogP6.40
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
CID 8967158
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone
CID 4014836
3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline
CID 59800540
3-iodo-6-nitro-4-phenylquinoline
CID 101498418
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate
CID 12758288
2-(chloromethyl)-4-(2-fluorophenyl)-6-nitroquinazoline
CID 20558374
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
4-bromo-6-nitro-3-phenylcinnoline
CID 15194096

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline?
The IUPAC name of 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline (CID 8967144) is 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline.
What is the SMILES notation for 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline?
The canonical SMILES for 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline is O=[N+]([O-])c1ccc2nc(-c3ccc(F)cc3)c(CCCl)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline?
The InChIKey is UXGJHTLAWVLIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O2/c24-13-12-19-22(15-4-2-1-3-5-15)20-14-18(27(28)29)10-11-21(20)26-23(19)16-6-8-17(25)9-7-16/h1-11,14H,12-13H2.
What are the key properties of 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline?
3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline has a molecular weight of 406.84 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline is sourced from PubChem (CID 8967144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).