8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline

C23H27NOS — CID 69153392

IUPAC8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2c1cccc2-c1cccc(OCC)c1
InChIInChI=1S/C23H27NOS/c1-5-13-26-16-18-15-23(3,4)24-22-20(11-8-12-21(18)22)17-9-7-10-19(14-17)25-6-2/h5,7-12,14-15,24H,1,6,13,16H2,2-4H3
InChIKeyUXLBEOIQPMSEIU-UHFFFAOYSA-N
MW365.54 g/mol
LogP6.26
Rot. Bonds7

About 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline

8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (PubChem CID 69153392) has the molecular formula C23H27NOS and a molecular weight of 365.54 g/mol. Its IUPAC name is 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
PubChem CID69153392
Molecular FormulaC23H27NOS
Molecular Weight365.54 g/mol
Exact Mass365.18
IUPAC Name8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2c1cccc2-c1cccc(OCC)c1
InChIInChI=1S/C23H27NOS/c1-5-13-26-16-18-15-23(3,4)24-22-20(11-8-12-21(18)22)17-9-7-10-19(14-17)25-6-2/h5,7-12,14-15,24H,1,6,13,16H2,2-4H3
InChIKeyUXLBEOIQPMSEIU-UHFFFAOYSA-N
XLogP6.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-2-(3-ethoxyphenyl)benzene
CID 151818646
CID 88533014
CID 88533014
2-(3-ethoxyphenyl)aniline
CID 57482711
1-ethenyl-3-ethoxybenzene
CID 11672687
3-(3-ethoxyphenyl)-1H-pyridin-2-one
CID 53217766
2-(3-ethoxyphenyl)-6-fluoroaniline
CID 107602864
4-(3-ethoxyphenyl)-3-methylbenzaldehyde
CID 81448039
2-(3-ethoxyphenyl)-6-methoxyphenol
CID 83130790
3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 58731431
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
CID 86592902
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 7571326

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (CID 69153392) is 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2c1cccc2-c1cccc(OCC)c1.
What is the InChIKey of 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The InChIKey is UXLBEOIQPMSEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NOS/c1-5-13-26-16-18-15-23(3,4)24-22-20(11-8-12-21(18)22)17-9-7-10-19(14-17)25-6-2/h5,7-12,14-15,24H,1,6,13,16H2,2-4H3.
What are the key properties of 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline has a molecular weight of 365.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 69153392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).