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

C29H33F3O3 — CID 58079295

IUPAC2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCCc1cc(-c2ccc(C(F)(F)F)cc2)cc(CC)c1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C29H33F3O3/c1-3-20-16-23(22-5-7-24(8-6-22)29(30,31)32)17-21(4-2)27(20)28-25(33)14-19(15-26(28)34)13-18-9-11-35-12-10-18/h5-8,16-19,33H,3-4,9-15H2,1-2H3
InChIKeyTYBBSCNTJDMQHC-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.56
Rot. Bonds6

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

2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079295) has the molecular formula C29H33F3O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079295
Molecular FormulaC29H33F3O3
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCCc1cc(-c2ccc(C(F)(F)F)cc2)cc(CC)c1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C29H33F3O3/c1-3-20-16-23(22-5-7-24(8-6-22)29(30,31)32)17-21(4-2)27(20)28-25(33)14-19(15-26(28)34)13-18-9-11-35-12-10-18/h5-8,16-19,33H,3-4,9-15H2,1-2H3
InChIKeyTYBBSCNTJDMQHC-UHFFFAOYSA-N
XLogP7.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 58079295) is 2-[2,6-diethyl-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-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is CCc1cc(-c2ccc(C(F)(F)F)cc2)cc(CC)c1C1=C(O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is TYBBSCNTJDMQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O3/c1-3-20-16-23(22-5-7-24(8-6-22)29(30,31)32)17-21(4-2)27(20)28-25(33)14-19(15-26(28)34)13-18-9-11-35-12-10-18/h5-8,16-19,33H,3-4,9-15H2,1-2H3.
What are the key properties of 2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 486.57 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).