4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one

C25H27F3O2 — CID 139480699

IUPAC4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC2=C(c3ccc(C(F)(F)F)cc3)CCC2)c(C)c1C
InChIInChI=1S/C25H27F3O2/c1-16(29)7-8-19-11-14-24(18(3)17(19)2)30-15-21-5-4-6-23(21)20-9-12-22(13-10-20)25(26,27)28/h9-14H,4-8,15H2,1-3H3
InChIKeyNGEQOPOJRBRLNE-UHFFFAOYSA-N
MW416.48 g/mol
LogP6.86
Rot. Bonds7

About 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one

4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one (PubChem CID 139480699) has the molecular formula C25H27F3O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one
PubChem CID139480699
Molecular FormulaC25H27F3O2
Molecular Weight416.48 g/mol
Exact Mass416.20
IUPAC Name4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC2=C(c3ccc(C(F)(F)F)cc3)CCC2)c(C)c1C
InChIInChI=1S/C25H27F3O2/c1-16(29)7-8-19-11-14-24(18(3)17(19)2)30-15-21-5-4-6-23(21)20-9-12-22(13-10-20)25(26,27)28/h9-14H,4-8,15H2,1-3H3
InChIKeyNGEQOPOJRBRLNE-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one?
The IUPAC name of 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one (CID 139480699) is 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCC2=C(c3ccc(C(F)(F)F)cc3)CCC2)c(C)c1C.
What is the InChIKey of 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one?
The InChIKey is NGEQOPOJRBRLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O2/c1-16(29)7-8-19-11-14-24(18(3)17(19)2)30-15-21-5-4-6-23(21)20-9-12-22(13-10-20)25(26,27)28/h9-14H,4-8,15H2,1-3H3.
What are the key properties of 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one?
4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one has a molecular weight of 416.48 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 139480699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).