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

C27H23F4NO2 — CID 2868762

IUPAC2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C27H23F4NO2/c1-26(2)13-19-22-18-9-4-3-6-15(18)10-11-20(22)32-24(23(19)21(33)14-26)16-7-5-8-17(12-16)34-27(30,31)25(28)29/h3-12,24-25,32H,13-14H2,1-2H3
InChIKeyDCEKCWYBQDWVJF-UHFFFAOYSA-N
MW469.48 g/mol
LogP7.39
Rot. Bonds4

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

2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 2868762) has the molecular formula C27H23F4NO2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID2868762
Molecular FormulaC27H23F4NO2
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C27H23F4NO2/c1-26(2)13-19-22-18-9-4-3-6-15(18)10-11-20(22)32-24(23(19)21(33)14-26)16-7-5-8-17(12-16)34-27(30,31)25(28)29/h3-12,24-25,32H,13-14H2,1-2H3
InChIKeyDCEKCWYBQDWVJF-UHFFFAOYSA-N
XLogP7.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 2868762) is 2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is DCEKCWYBQDWVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4NO2/c1-26(2)13-19-22-18-9-4-3-6-15(18)10-11-20(22)32-24(23(19)21(33)14-26)16-7-5-8-17(12-16)34-27(30,31)25(28)29/h3-12,24-25,32H,13-14H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 469.48 g/mol, XLogP of 7.39, 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-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 2868762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).