2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate

C24H18FNO2S — CID 7866960

IUPAC2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate
SMILESO=C(OCCSc1ccccc1F)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H18FNO2S/c25-20-11-5-7-13-23(20)29-15-14-28-24(27)19-16-22(17-8-2-1-3-9-17)26-21-12-6-4-10-18(19)21/h1-13,16H,14-15H2
InChIKeyXQAHVEIBOLNURR-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.99
Rot. Bonds6

About 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate

2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate (PubChem CID 7866960) has the molecular formula C24H18FNO2S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate
PubChem CID7866960
Molecular FormulaC24H18FNO2S
Molecular Weight403.48 g/mol
Exact Mass403.10
IUPAC Name2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate
SMILESO=C(OCCSc1ccccc1F)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H18FNO2S/c25-20-11-5-7-13-23(20)29-15-14-28-24(27)19-16-22(17-8-2-1-3-9-17)26-21-12-6-4-10-18(19)21/h1-13,16H,14-15H2
InChIKeyXQAHVEIBOLNURR-UHFFFAOYSA-N
XLogP5.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobutyl 2-phenylquinoline-4-carboxylate
CID 166607303
(2-fluorophenyl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 23940568
(2-fluorophenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7701146
2-chloroprop-2-enyl 2-phenylquinoline-4-carboxylate
CID 16569364
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201
2-(2,4-dichlorophenoxy)ethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3321077
triethylplumbyl 2-phenylquinoline-4-carboxylate
CID 16683347
prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 91689203
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate?
The IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate (CID 7866960) is 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate?
The canonical SMILES for 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate is O=C(OCCSc1ccccc1F)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate?
The InChIKey is XQAHVEIBOLNURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO2S/c25-20-11-5-7-13-23(20)29-15-14-28-24(27)19-16-22(17-8-2-1-3-9-17)26-21-12-6-4-10-18(19)21/h1-13,16H,14-15H2.
What are the key properties of 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate?
2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 7866960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).