2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline

C26H22F3NO — CID 10070808

IUPAC2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline
SMILESCC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIInChI=1S/C26H22F3NO/c1-15-14-25(2,3)30-20-12-11-19-18-9-4-5-10-21(18)31-24(23(19)22(15)20)16-7-6-8-17(13-16)26(27,28)29/h4-14,24,30H,1-3H3
InChIKeyCTCHAYJBEBAVDT-UHFFFAOYSA-N
MW421.46 g/mol
LogP7.46
Rot. Bonds1

About 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline

2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline (PubChem CID 10070808) has the molecular formula C26H22F3NO and a molecular weight of 421.46 g/mol. Its IUPAC name is 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline
PubChem CID10070808
Molecular FormulaC26H22F3NO
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline
SMILESCC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIInChI=1S/C26H22F3NO/c1-15-14-25(2,3)30-20-12-11-19-18-9-4-5-10-21(18)31-24(23(19)22(15)20)16-7-6-8-17(13-16)26(27,28)29/h4-14,24,30H,1-3H3
InChIKeyCTCHAYJBEBAVDT-UHFFFAOYSA-N
XLogP7.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline?
The IUPAC name of 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline (CID 10070808) is 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline.
What is the SMILES notation for 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline?
The canonical SMILES for 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline is CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3.
What is the InChIKey of 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline?
The InChIKey is CTCHAYJBEBAVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO/c1-15-14-25(2,3)30-20-12-11-19-18-9-4-5-10-21(18)31-24(23(19)22(15)20)16-7-6-8-17(13-16)26(27,28)29/h4-14,24,30H,1-3H3.
What are the key properties of 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline?
2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline has a molecular weight of 421.46 g/mol, XLogP of 7.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-5-[3-(trifluoromethyl)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline is sourced from PubChem (CID 10070808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).