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

C22H14ClFN2O2 — CID 8967158

IUPAC3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(F)cc3)c(CCl)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H14ClFN2O2/c23-13-19-21(14-4-2-1-3-5-14)18-12-17(26(27)28)10-11-20(18)25-22(19)15-6-8-16(24)9-7-15/h1-12H,13H2
InChIKeyKVSCBSIRBNFXDC-UHFFFAOYSA-N
MW392.82 g/mol
LogP6.35
Rot. Bonds4

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

3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline (PubChem CID 8967158) has the molecular formula C22H14ClFN2O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline.

Molecular Properties

Compound Name3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
PubChem CID8967158
Molecular FormulaC22H14ClFN2O2
Molecular Weight392.82 g/mol
Exact Mass392.07
IUPAC Name3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(F)cc3)c(CCl)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H14ClFN2O2/c23-13-19-21(14-4-2-1-3-5-14)18-12-17(26(27)28)10-11-20(18)25-22(19)15-6-8-16(24)9-7-15/h1-12H,13H2
InChIKeyKVSCBSIRBNFXDC-UHFFFAOYSA-N
XLogP6.35
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.82
LogP ≤ 56.35
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-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
CID 8967144
2-(chloromethyl)-4-(2-fluorophenyl)-6-nitroquinazoline
CID 20558374
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
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
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
3-iodo-6-nitro-4-phenylquinoline
CID 101498418
6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate
CID 12758288
4-bromo-6-nitro-3-phenylcinnoline
CID 15194096
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline?
The IUPAC name of 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline (CID 8967158) is 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline.
What is the SMILES notation for 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline?
The canonical SMILES for 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline is O=[N+]([O-])c1ccc2nc(-c3ccc(F)cc3)c(CCl)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline?
The InChIKey is KVSCBSIRBNFXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O2/c23-13-19-21(14-4-2-1-3-5-14)18-12-17(26(27)28)10-11-20(18)25-22(19)15-6-8-16(24)9-7-15/h1-12H,13H2.
What are the key properties of 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline?
3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline has a molecular weight of 392.82 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline is sourced from PubChem (CID 8967158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).