4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile

C24H15F3N2O — CID 134839663

IUPAC4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile
SMILESCOc1cccc(-c2cc(-c3ccc(C#N)cc3)nc3cc(C(F)(F)F)ccc23)c1
InChIInChI=1S/C24H15F3N2O/c1-30-19-4-2-3-17(11-19)21-13-22(16-7-5-15(14-28)6-8-16)29-23-12-18(24(25,26)27)9-10-20(21)23/h2-13H,1H3
InChIKeyOBAPEWKMTNLUQS-UHFFFAOYSA-N
MW404.39 g/mol
LogP6.47
Rot. Bonds3

About 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile

4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile (PubChem CID 134839663) has the molecular formula C24H15F3N2O and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile
PubChem CID134839663
Molecular FormulaC24H15F3N2O
Molecular Weight404.39 g/mol
Exact Mass404.11
IUPAC Name4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile
SMILESCOc1cccc(-c2cc(-c3ccc(C#N)cc3)nc3cc(C(F)(F)F)ccc23)c1
InChIInChI=1S/C24H15F3N2O/c1-30-19-4-2-3-17(11-19)21-13-22(16-7-5-15(14-28)6-8-16)29-23-12-18(24(25,26)27)9-10-20(21)23/h2-13H,1H3
InChIKeyOBAPEWKMTNLUQS-UHFFFAOYSA-N
XLogP6.47
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile (CID 134839663) is 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile is COc1cccc(-c2cc(-c3ccc(C#N)cc3)nc3cc(C(F)(F)F)ccc23)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile?
The InChIKey is OBAPEWKMTNLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O/c1-30-19-4-2-3-17(11-19)21-13-22(16-7-5-15(14-28)6-8-16)29-23-12-18(24(25,26)27)9-10-20(21)23/h2-13H,1H3.
What are the key properties of 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile?
4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile has a molecular weight of 404.39 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)-7-(trifluoromethyl)quinolin-2-yl]benzonitrile is sourced from PubChem (CID 134839663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).