7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol

C25H17F7N2O2 — CID 58542831

IUPAC7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol
SMILESCc1ccnc(CC(c2ccc3cccnc3c2O)c2c(F)c(F)c(OCC(F)(F)F)c(F)c2F)c1
InChIInChI=1S/C25H17F7N2O2/c1-12-6-8-33-14(9-12)10-16(15-5-4-13-3-2-7-34-22(13)23(15)35)17-18(26)20(28)24(21(29)19(17)27)36-11-25(30,31)32/h2-9,16,35H,10-11H2,1H3
InChIKeyRWHOTVIKSVZAOE-UHFFFAOYSA-N
MW510.41 g/mol
LogP6.52
Rot. Bonds6

About 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol

7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol (PubChem CID 58542831) has the molecular formula C25H17F7N2O2 and a molecular weight of 510.41 g/mol. Its IUPAC name is 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol
PubChem CID58542831
Molecular FormulaC25H17F7N2O2
Molecular Weight510.41 g/mol
Exact Mass510.12
IUPAC Name7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol
SMILESCc1ccnc(CC(c2ccc3cccnc3c2O)c2c(F)c(F)c(OCC(F)(F)F)c(F)c2F)c1
InChIInChI=1S/C25H17F7N2O2/c1-12-6-8-33-14(9-12)10-16(15-5-4-13-3-2-7-34-22(13)23(15)35)17-18(26)20(28)24(21(29)19(17)27)36-11-25(30,31)32/h2-9,16,35H,10-11H2,1H3
InChIKeyRWHOTVIKSVZAOE-UHFFFAOYSA-N
XLogP6.52
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol?
The IUPAC name of 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol (CID 58542831) is 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol.
What is the SMILES notation for 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol?
The canonical SMILES for 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol is Cc1ccnc(CC(c2ccc3cccnc3c2O)c2c(F)c(F)c(OCC(F)(F)F)c(F)c2F)c1.
What is the InChIKey of 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol?
The InChIKey is RWHOTVIKSVZAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F7N2O2/c1-12-6-8-33-14(9-12)10-16(15-5-4-13-3-2-7-34-22(13)23(15)35)17-18(26)20(28)24(21(29)19(17)27)36-11-25(30,31)32/h2-9,16,35H,10-11H2,1H3.
What are the key properties of 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol?
7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol has a molecular weight of 510.41 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methyl-2-pyridinyl)-1-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinolin-8-ol is sourced from PubChem (CID 58542831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).