2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline

C29H21F4NO — CID 170149105

IUPAC2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline
SMILESCc1cc(-c2ccc(-c3ccc(OC4=CCCC=C4)cc3)c(F)c2)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C29H21F4NO/c1-18-15-28(34-27-14-10-21(17-25(18)27)29(31,32)33)20-9-13-24(26(30)16-20)19-7-11-23(12-8-19)35-22-5-3-2-4-6-22/h3,5-17H,2,4H2,1H3
InChIKeyRLWITRGRLHXTCH-UHFFFAOYSA-N
MW475.49 g/mol
LogP8.65
Rot. Bonds4

About 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline

2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline (PubChem CID 170149105) has the molecular formula C29H21F4NO and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline
PubChem CID170149105
Molecular FormulaC29H21F4NO
Molecular Weight475.49 g/mol
Exact Mass475.16
IUPAC Name2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline
SMILESCc1cc(-c2ccc(-c3ccc(OC4=CCCC=C4)cc3)c(F)c2)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C29H21F4NO/c1-18-15-28(34-27-14-10-21(17-25(18)27)29(31,32)33)20-9-13-24(26(30)16-20)19-7-11-23(12-8-19)35-22-5-3-2-4-6-22/h3,5-17H,2,4H2,1H3
InChIKeyRLWITRGRLHXTCH-UHFFFAOYSA-N
XLogP8.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline with MolForge

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Related Compounds

6-fluoro-2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-4-methylquinoline
CID 170149031
2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline
CID 170148996
6-(2,6-dichlorophenoxy)-4-methyl-2-[4-(trifluoromethyl)phenyl]quinoline
CID 175921285
2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 156547433
2-(4-chlorophenyl)-4-(4-methylphenyl)-6-(trifluoromethyl)quinoline
CID 11825462
[2-[3-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]-4-methylquinolin-6-yl]phosphane
CID 170149479
4-methyl-2-[4-(trifluoromethyl)phenyl]quinoline
CID 59274673
2,4-dimethyl-6-(trifluoromethyl)quinoline;ethane
CID 145015225
N-[2-[4-(dimethylamino)phenyl]-4-methylquinolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11155856
2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine
CID 58692884
cyclohexa-1,5-dien-1-yloxybenzene
CID 21475481
2-[3-methyl-4-[4-methyl-6-(trifluoromethyl)quinolin-2-yl]pyrazol-1-yl]ethanol
CID 169421207

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline?
The IUPAC name of 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline (CID 170149105) is 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline?
The canonical SMILES for 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline is Cc1cc(-c2ccc(-c3ccc(OC4=CCCC=C4)cc3)c(F)c2)nc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline?
The InChIKey is RLWITRGRLHXTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4NO/c1-18-15-28(34-27-14-10-21(17-25(18)27)29(31,32)33)20-9-13-24(26(30)16-20)19-7-11-23(12-8-19)35-22-5-3-2-4-6-22/h3,5-17H,2,4H2,1H3.
What are the key properties of 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline?
2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline has a molecular weight of 475.49 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 170149105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).