2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene

C36H30F3NO2 — CID 174810123

IUPAC2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene
SMILESCc1ccc2ccccc2n1.FC(F)(F)Oc1ccc(COc2ccc3c(ccc4c5c(ccc43)CCCC5)c2)cc1
InChIInChI=1S/C26H21F3O2.C10H9N/c27-26(28,29)31-20-9-5-17(6-10-20)16-30-21-11-14-23-19(15-21)8-13-24-22-4-2-1-3-18(22)7-12-25(23)24;1-8-6-7-9-4-2-3-5-10(9)11-8/h5-15H,1-4,16H2;2-7H,1H3
InChIKeyIZLYNZSYUHYFLJ-UHFFFAOYSA-N
MW565.64 g/mol
LogP9.89
Rot. Bonds4

About 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene

2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene (PubChem CID 174810123) has the molecular formula C36H30F3NO2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene
PubChem CID174810123
Molecular FormulaC36H30F3NO2
Molecular Weight565.64 g/mol
Exact Mass565.22
IUPAC Name2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene
SMILESCc1ccc2ccccc2n1.FC(F)(F)Oc1ccc(COc2ccc3c(ccc4c5c(ccc43)CCCC5)c2)cc1
InChIInChI=1S/C26H21F3O2.C10H9N/c27-26(28,29)31-20-9-5-17(6-10-20)16-30-21-11-14-23-19(15-21)8-13-24-22-4-2-1-3-18(22)7-12-25(23)24;1-8-6-7-9-4-2-3-5-10(9)11-8/h5-15H,1-4,16H2;2-7H,1H3
InChIKeyIZLYNZSYUHYFLJ-UHFFFAOYSA-N
XLogP9.89
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene (CID 174810123) is 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene is Cc1ccc2ccccc2n1.FC(F)(F)Oc1ccc(COc2ccc3c(ccc4c5c(ccc43)CCCC5)c2)cc1.
What is the InChIKey of 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene?
The InChIKey is IZLYNZSYUHYFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O2.C10H9N/c27-26(28,29)31-20-9-5-17(6-10-20)16-30-21-11-14-23-19(15-21)8-13-24-22-4-2-1-3-18(22)7-12-25(23)24;1-8-6-7-9-4-2-3-5-10(9)11-8/h5-15H,1-4,16H2;2-7H,1H3.
What are the key properties of 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene?
2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene has a molecular weight of 565.64 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylquinoline;8-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174810123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).