6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate

C38H45F3N2O4S2 — CID 86592913

IUPAC6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(C(C)C)ccc3OC)cc21.CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C25H31NOS.C13H14F3NO3S/c1-7-12-28-16-20-15-25(4,5)26-23-10-8-19(14-21(20)23)22-13-18(17(2)3)9-11-24(22)27-6;1-8-7-12(2,3)17-11-5-4-9(6-10(8)11)20-21(18,19)13(14,15)16/h7-11,13-15,17,26H,1,12,16H2,2-6H3;4-7,17H,1-3H3
InChIKeyBEEOJKJQSSMKAD-UHFFFAOYSA-N
MW714.92 g/mol
LogP10.51
Rot. Bonds9

About 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate

6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate (PubChem CID 86592913) has the molecular formula C38H45F3N2O4S2 and a molecular weight of 714.92 g/mol. Its IUPAC name is 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
PubChem CID86592913
Molecular FormulaC38H45F3N2O4S2
Molecular Weight714.92 g/mol
Exact Mass714.28
IUPAC Name6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(C(C)C)ccc3OC)cc21.CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C25H31NOS.C13H14F3NO3S/c1-7-12-28-16-20-15-25(4,5)26-23-10-8-19(14-21(20)23)22-13-18(17(2)3)9-11-24(22)27-6;1-8-7-12(2,3)17-11-5-4-9(6-10(8)11)20-21(18,19)13(14,15)16/h7-11,13-15,17,26H,1,12,16H2,2-6H3;4-7,17H,1-3H3
InChIKeyBEEOJKJQSSMKAD-UHFFFAOYSA-N
XLogP10.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.92
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
CID 86592902
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 87667592
4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 10479191
8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
CID 69153225
6-(4-fluorophenyl)-2,2,4-trimethyl-1H-quinoline
CID 23433471
2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline
CID 70527981
[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate
CID 24882823
6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
CID 67924358
[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate
CID 22314923
6-[(2-methoxyphenyl)methoxy]-2,2,4-trimethyl-1H-quinoline
CID 45484204
6-(2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxybut-3-enyl)-1H-quinoline
CID 10362131

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate?
The IUPAC name of 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate (CID 86592913) is 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate is C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(C(C)C)ccc3OC)cc21.CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate?
The InChIKey is BEEOJKJQSSMKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NOS.C13H14F3NO3S/c1-7-12-28-16-20-15-25(4,5)26-23-10-8-19(14-21(20)23)22-13-18(17(2)3)9-11-24(22)27-6;1-8-7-12(2,3)17-11-5-4-9(6-10(8)11)20-21(18,19)13(14,15)16/h7-11,13-15,17,26H,1,12,16H2,2-6H3;4-7,17H,1-3H3.
What are the key properties of 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate?
6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate has a molecular weight of 714.92 g/mol, XLogP of 10.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86592913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).