6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline

C27H30FNOS — CID 142866237

IUPAC6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCOC1=C(c2ccc3c(c2)C(CSCCc2ccccc2)=CC(C)(C)N3)C=C(F)CC1
InChIInChI=1S/C27H30FNOS/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/h4-9,11,15-17,29H,10,12-14,18H2,1-3H3
InChIKeyXOWKMXMSFJEWJW-UHFFFAOYSA-N
MW435.61 g/mol
LogP7.25
Rot. Bonds7

About 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline

6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (PubChem CID 142866237) has the molecular formula C27H30FNOS and a molecular weight of 435.61 g/mol. Its IUPAC name is 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
PubChem CID142866237
Molecular FormulaC27H30FNOS
Molecular Weight435.61 g/mol
Exact Mass435.20
IUPAC Name6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCOC1=C(c2ccc3c(c2)C(CSCCc2ccccc2)=CC(C)(C)N3)C=C(F)CC1
InChIInChI=1S/C27H30FNOS/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/h4-9,11,15-17,29H,10,12-14,18H2,1-3H3
InChIKeyXOWKMXMSFJEWJW-UHFFFAOYSA-N
XLogP7.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 57.25
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-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline with MolForge

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Launch Full Analysis

Related Compounds

6-(2-Fluorophenyl)-2,2-dimethyl-4-[(prop-2-en-1-ylsulfanyl)methyl]-1,2-dihydroquinoline
CID 10337273
2,2,4-trimethyl-6-(phenylsulfanylmethyl)-1H-quinoline
CID 319187
4-Allylsulfanylmethyl-2,2-dimethyl-6-(2-trifluoromethylphenyl)-1,2-dihydroquinoline
CID 10091735
4-Allylsulfanylmethyl-2,2-dimethyl-6-phenyl-1,2-dihydroquinoline
CID 10336208
4-Allylsulfanylmethyl-6-biphenyl-2-yl-2,2-dimethyl-1,2-dihydroquinoline
CID 10408522
4-Allylsulfanylmethyl-2,2-dimethyl-6-o-tolyl-1,2-dihydroquinoline
CID 11724520
1,2,4-Trimethyl-6-[(phenylthio)methyl]quinoline, hydrochloride
CID 24199429
2-[bis(4-fluorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 47011619
6-(2-Fluorophenyl)-2,2-dimethyl-4-phenethylsulfanylmethyl-1,2-dihydroquinoline
CID 9978518
2,2-Dimethyl-4-phenethylsulfanylmethyl-6-(2-trifluoromethylphenyl)-1,2-dihydroquinoline
CID 10253396
8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
CID 69152878
8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
CID 69153294

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (CID 142866237) is 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is COC1=C(c2ccc3c(c2)C(CSCCc2ccccc2)=CC(C)(C)N3)C=C(F)CC1.
What is the InChIKey of 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The InChIKey is XOWKMXMSFJEWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNOS/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/h4-9,11,15-17,29H,10,12-14,18H2,1-3H3.
What are the key properties of 6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline has a molecular weight of 435.61 g/mol, XLogP of 7.25, 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-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 142866237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).