ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate

C22H16FNO2 — CID 135023475

IUPACethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1ccc1ccccc12
InChIInChI=1S/C22H16FNO2/c1-2-26-22(25)19-13-20(15-7-10-16(23)11-8-15)24-21-17-6-4-3-5-14(17)9-12-18(19)21/h3-13H,2H2,1H3
InChIKeyCABFYZJDDFANFZ-UHFFFAOYSA-N
MW345.37 g/mol
LogP5.37
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate

ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate (PubChem CID 135023475) has the molecular formula C22H16FNO2 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate
PubChem CID135023475
Molecular FormulaC22H16FNO2
Molecular Weight345.37 g/mol
Exact Mass345.12
IUPAC Nameethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1ccc1ccccc12
InChIInChI=1S/C22H16FNO2/c1-2-26-22(25)19-13-20(15-7-10-16(23)11-8-15)24-21-17-6-4-3-5-14(17)9-12-18(19)21/h3-13H,2H2,1H3
InChIKeyCABFYZJDDFANFZ-UHFFFAOYSA-N
XLogP5.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3607837
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 4237914
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
ethyl 2-chloro-3-cyano-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 121234334
ethyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261151
(2-fluorophenyl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 23940568
ethyl 6-hydroxy-2-phenylquinoline-4-carboxylate
CID 67204819
[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
CID 3741388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate (CID 135023475) is ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1ccc1ccccc12.
What is the InChIKey of ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate?
The InChIKey is CABFYZJDDFANFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO2/c1-2-26-22(25)19-13-20(15-7-10-16(23)11-8-15)24-21-17-6-4-3-5-14(17)9-12-18(19)21/h3-13H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate?
ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)benzo[h]quinoline-4-carboxylate is sourced from PubChem (CID 135023475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).