2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

C27H29F3O3 — CID 58079323

IUPAC2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C27H29F3O3/c1-16-11-21(20-3-5-22(6-4-20)27(28,29)30)12-17(2)25(16)26-23(31)14-19(15-24(26)32)13-18-7-9-33-10-8-18/h3-6,11-12,18-19,31H,7-10,13-15H2,1-2H3
InChIKeyKTQCHEAEOCJCKD-UHFFFAOYSA-N
MW458.52 g/mol
LogP7.05
Rot. Bonds4

About 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079323) has the molecular formula C27H29F3O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079323
Molecular FormulaC27H29F3O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C27H29F3O3/c1-16-11-21(20-3-5-22(6-4-20)27(28,29)30)12-17(2)25(16)26-23(31)14-19(15-24(26)32)13-18-7-9-33-10-8-18/h3-6,11-12,18-19,31H,7-10,13-15H2,1-2H3
InChIKeyKTQCHEAEOCJCKD-UHFFFAOYSA-N
XLogP7.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 58079323) is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1=C(O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is KTQCHEAEOCJCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O3/c1-16-11-21(20-3-5-22(6-4-20)27(28,29)30)12-17(2)25(16)26-23(31)14-19(15-24(26)32)13-18-7-9-33-10-8-18/h3-6,11-12,18-19,31H,7-10,13-15H2,1-2H3.
What are the key properties of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 458.52 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).