6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline

C27H28FNOS — CID 10365592

IUPAC6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C27H28FNOS/c1-27(2)17-21(18-31-14-13-19-7-5-4-6-8-19)23-15-20(9-11-25(23)29-27)24-16-22(28)10-12-26(24)30-3/h4-12,15-17,29H,13-14,18H2,1-3H3
InChIKeyVRGIPALWMYWNEK-UHFFFAOYSA-N
MW433.59 g/mol
LogP7.06
Rot. Bonds7

About 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline

6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (PubChem CID 10365592) has the molecular formula C27H28FNOS and a molecular weight of 433.59 g/mol. Its IUPAC name is 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
PubChem CID10365592
Molecular FormulaC27H28FNOS
Molecular Weight433.59 g/mol
Exact Mass433.19
IUPAC Name6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C27H28FNOS/c1-27(2)17-21(18-31-14-13-19-7-5-4-6-8-19)23-15-20(9-11-25(23)29-27)24-16-22(28)10-12-26(24)30-3/h4-12,15-17,29H,13-14,18H2,1-3H3
InChIKeyVRGIPALWMYWNEK-UHFFFAOYSA-N
XLogP7.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline with MolForge

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Related Compounds

4-Allylsulfanylmethyl-6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline
CID 9950357
Thioacetic acid S-[6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinolin-4-ylmethyl] ester
CID 9998207
6-(2-methoxyphenyl)-2,2-dimethyl-4-{1-[(2E)-pent-2-en-1-yloxy]ethyl}-1,2-dihydroquinoline
CID 9999671
6-(2-Methoxyphenyl)-2,2-dimethyl-4-phenethylsulfanylmethyl-1,2-dihydroquinoline
CID 10001914
6-(2-Methoxyphenyl)-2,2-dimethyl-4-[1-(prop-2-en-1-yloxy)propyl]-1,2-dihydroquinoline
CID 10021634
6-(2-Methoxyphenyl)-2,2-dimethyl-4-[2-methyl-1-(prop-2-en-1-yloxy)propyl]-1,2-dihydroquinoline
CID 10068183
4-[1-(2-Cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline
CID 10070722
4-(4-Chlorophenylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline
CID 10070842
6-(2-Methoxyphenyl)-2,2-dimethyl-4-[3-phenyl-1-(prop-2-en-1-yloxy)propyl]-1,2-dihydroquinoline
CID 10071910
6-(2-Methoxyphenyl)-2,2-dimethyl-4-[1-(prop-2-en-1-yloxy)ethyl]-1,2-dihydroquinoline
CID 10247253
4-{1-[(2E)-but-2-en-1-yloxy]ethyl}-6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline
CID 10316670
6-(2-Methoxyphenyl)-2,2-dimethyl-4-phenylsulfanylmethyl-1,2-dihydroquinoline
CID 10318044

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (CID 10365592) is 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is COc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2.
What is the InChIKey of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The InChIKey is VRGIPALWMYWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNOS/c1-27(2)17-21(18-31-14-13-19-7-5-4-6-8-19)23-15-20(9-11-25(23)29-27)24-16-22(28)10-12-26(24)30-3/h4-12,15-17,29H,13-14,18H2,1-3H3.
What are the key properties of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline has a molecular weight of 433.59 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 10365592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).