2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C28H26F3NO2 — CID 164950834

IUPAC2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC(F)C(F)(F)Oc1cccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C28H26F3NO2/c1-16(29)28(30,31)34-19-9-6-8-18(13-19)26-25-21(14-27(2,3)15-23(25)33)24-20-10-5-4-7-17(20)11-12-22(24)32-26/h4-13,16,26,32H,14-15H2,1-3H3
InChIKeyAMUDOJZSQDHMBF-UHFFFAOYSA-N
MW465.52 g/mol
LogP7.48
Rot. Bonds4

About 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 164950834) has the molecular formula C28H26F3NO2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID164950834
Molecular FormulaC28H26F3NO2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC(F)C(F)(F)Oc1cccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C28H26F3NO2/c1-16(29)28(30,31)34-19-9-6-8-18(13-19)26-25-21(14-27(2,3)15-23(25)33)24-20-10-5-4-7-17(20)11-12-22(24)32-26/h4-13,16,26,32H,14-15H2,1-3H3
InChIKeyAMUDOJZSQDHMBF-UHFFFAOYSA-N
XLogP7.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 164950834) is 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC(F)C(F)(F)Oc1cccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is AMUDOJZSQDHMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO2/c1-16(29)28(30,31)34-19-9-6-8-18(13-19)26-25-21(14-27(2,3)15-23(25)33)24-20-10-5-4-7-17(20)11-12-22(24)32-26/h4-13,16,26,32H,14-15H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 465.52 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 164950834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).