2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline

C26H22F3NO4 — CID 68813950

IUPAC2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline
SMILESCOc1cc(COc2cccc(-c3cc(C(F)(F)F)nc4ccccc34)c2)cc(OC)c1OC
InChIInChI=1S/C26H22F3NO4/c1-31-22-11-16(12-23(32-2)25(22)33-3)15-34-18-8-6-7-17(13-18)20-14-24(26(27,28)29)30-21-10-5-4-9-19(20)21/h4-14H,15H2,1-3H3
InChIKeyUPAAYSJHVJDDKE-UHFFFAOYSA-N
MW469.46 g/mol
LogP6.53
Rot. Bonds7

About 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline

2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline (PubChem CID 68813950) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline
PubChem CID68813950
Molecular FormulaC26H22F3NO4
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline
SMILESCOc1cc(COc2cccc(-c3cc(C(F)(F)F)nc4ccccc34)c2)cc(OC)c1OC
InChIInChI=1S/C26H22F3NO4/c1-31-22-11-16(12-23(32-2)25(22)33-3)15-34-18-8-6-7-17(13-18)20-14-24(26(27,28)29)30-21-10-5-4-9-19(20)21/h4-14H,15H2,1-3H3
InChIKeyUPAAYSJHVJDDKE-UHFFFAOYSA-N
XLogP6.53
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline?
The IUPAC name of 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline (CID 68813950) is 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline.
What is the SMILES notation for 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline?
The canonical SMILES for 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline is COc1cc(COc2cccc(-c3cc(C(F)(F)F)nc4ccccc34)c2)cc(OC)c1OC.
What is the InChIKey of 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline?
The InChIKey is UPAAYSJHVJDDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4/c1-31-22-11-16(12-23(32-2)25(22)33-3)15-34-18-8-6-7-17(13-18)20-14-24(26(27,28)29)30-21-10-5-4-9-19(20)21/h4-14H,15H2,1-3H3.
What are the key properties of 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline?
2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline has a molecular weight of 469.46 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline is sourced from PubChem (CID 68813950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).