6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline

C25H26F3NO3 — CID 158688019

IUPAC6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline
SMILESCOc1ccc2nccc(CCC3OCC(CCc4ccc(C(F)(F)F)cc4)CO3)c2c1
InChIInChI=1S/C25H26F3NO3/c1-30-21-9-10-23-22(14-21)19(12-13-29-23)6-11-24-31-15-18(16-32-24)3-2-17-4-7-20(8-5-17)25(26,27)28/h4-5,7-10,12-14,18,24H,2-3,6,11,15-16H2,1H3
InChIKeyIFZGYICWWATGRK-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.82
Rot. Bonds7

About 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline

6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline (PubChem CID 158688019) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline.

Molecular Properties

Compound Name6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline
PubChem CID158688019
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline
SMILESCOc1ccc2nccc(CCC3OCC(CCc4ccc(C(F)(F)F)cc4)CO3)c2c1
InChIInChI=1S/C25H26F3NO3/c1-30-21-9-10-23-22(14-21)19(12-13-29-23)6-11-24-31-15-18(16-32-24)3-2-17-4-7-20(8-5-17)25(26,27)28/h4-5,7-10,12-14,18,24H,2-3,6,11,15-16H2,1H3
InChIKeyIFZGYICWWATGRK-UHFFFAOYSA-N
XLogP5.82
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline with MolForge

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Related Compounds

4-[2-[5-[2-(5-chloro-2-pyridinyl)ethyl]-1,3-dioxan-2-yl]ethyl]-6-methoxyquinoline
CID 158901207
N-[(4-fluorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 146503197
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid
CID 22454023
N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]-4-methylbenzamide
CID 162655667
3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
CID 70174784
4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]propyl]-6-methoxyquinoline
CID 141033582
6-methoxy-4-(3-piperidin-3-ylpropyl)quinoline
CID 12799878
2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane
CID 139872802
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
4-(2-isocyanatoethyl)-6-methoxyquinoline
CID 121004004

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline?
The IUPAC name of 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline (CID 158688019) is 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline.
What is the SMILES notation for 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline?
The canonical SMILES for 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline is COc1ccc2nccc(CCC3OCC(CCc4ccc(C(F)(F)F)cc4)CO3)c2c1.
What is the InChIKey of 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline?
The InChIKey is IFZGYICWWATGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-30-21-9-10-23-22(14-21)19(12-13-29-23)6-11-24-31-15-18(16-32-24)3-2-17-4-7-20(8-5-17)25(26,27)28/h4-5,7-10,12-14,18,24H,2-3,6,11,15-16H2,1H3.
What are the key properties of 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline?
6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline has a molecular weight of 445.48 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[2-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-2-yl]ethyl]quinoline is sourced from PubChem (CID 158688019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).