hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane

C27H29NO2S — CID 10288042

IUPAChydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane
SMILESCC(C)c1cc(-c2cccc(COc3ccc(S(C)(C)O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C27H29NO2S/c1-19(2)23-16-22-9-6-14-28-27(22)26(17-23)21-8-5-7-20(15-21)18-30-24-10-12-25(13-11-24)31(3,4)29/h5-17,19,29H,18H2,1-4H3
InChIKeyFTDQIIPLYCRZGP-UHFFFAOYSA-N
MW431.60 g/mol
LogP7.50
Rot. Bonds6

About hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane

hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane (PubChem CID 10288042) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane.

Molecular Properties

Compound Namehydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane
PubChem CID10288042
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Namehydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane
SMILESCC(C)c1cc(-c2cccc(COc3ccc(S(C)(C)O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C27H29NO2S/c1-19(2)23-16-22-9-6-14-28-27(22)26(17-23)21-8-5-7-20(15-21)18-30-24-10-12-25(13-11-24)31(3,4)29/h5-17,19,29H,18H2,1-4H3
InChIKeyFTDQIIPLYCRZGP-UHFFFAOYSA-N
XLogP7.50
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane with MolForge

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Related Compounds

4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
3-Methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100150
3-Benzyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100311
8-(3-(Difluoromethoxy)phenyl)-6-((4-(methylsulfonyl)phenoxy)methyl)quinoline
CID 46933994
N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 10006046
3-Methyl-4-(3-(2-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25099837
4-(3-(3-(Isobutylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099838
4-(3-(3-(Isopentylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099839
3-(3-(3-(3-Methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)propan-1-ol
CID 25099990
4-(3-(3-(3-Methoxypropylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099991
3-Methyl-4-(3-(4-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100147
2-Methyl-4-(3-(3-(3-methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)butan-2-ol
CID 25100148

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane?
The IUPAC name of hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane (CID 10288042) is hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane.
What is the SMILES notation for hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane?
The canonical SMILES for hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane is CC(C)c1cc(-c2cccc(COc3ccc(S(C)(C)O)cc3)c2)c2ncccc2c1.
What is the InChIKey of hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane?
The InChIKey is FTDQIIPLYCRZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-19(2)23-16-22-9-6-14-28-27(22)26(17-23)21-8-5-7-20(15-21)18-30-24-10-12-25(13-11-24)31(3,4)29/h5-17,19,29H,18H2,1-4H3.
What are the key properties of hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane?
hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane has a molecular weight of 431.60 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane is sourced from PubChem (CID 10288042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).