(2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one

C28H20F6O — CID 164616732

IUPAC(2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)CC(c2ccccc2)C/C1=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H20F6O/c29-27(30,31)24-10-4-6-18(14-24)12-22-16-21(20-8-2-1-3-9-20)17-23(26(22)35)13-19-7-5-11-25(15-19)28(32,33)34/h1-15,21H,16-17H2/b22-12+,23-13+
InChIKeyNNBHVEVZEKEJPV-FWSOMWAYSA-N
MW486.46 g/mol
LogP8.34
Rot. Bonds3

About (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one

(2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 164616732) has the molecular formula C28H20F6O and a molecular weight of 486.46 g/mol. Its IUPAC name is (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
PubChem CID164616732
Molecular FormulaC28H20F6O
Molecular Weight486.46 g/mol
Exact Mass486.14
IUPAC Name(2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)CC(c2ccccc2)C/C1=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H20F6O/c29-27(30,31)24-10-4-6-18(14-24)12-22-16-21(20-8-2-1-3-9-20)17-23(26(22)35)13-19-7-5-11-25(15-19)28(32,33)34/h1-15,21H,16-17H2/b22-12+,23-13+
InChIKeyNNBHVEVZEKEJPV-FWSOMWAYSA-N
XLogP8.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one (CID 164616732) is (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one is O=C1/C(=C/c2cccc(C(F)(F)F)c2)CC(c2ccccc2)C/C1=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is NNBHVEVZEKEJPV-FWSOMWAYSA-N. The full InChI is InChI=1S/C28H20F6O/c29-27(30,31)24-10-4-6-18(14-24)12-22-16-21(20-8-2-1-3-9-20)17-23(26(22)35)13-19-7-5-11-25(15-19)28(32,33)34/h1-15,21H,16-17H2/b22-12+,23-13+.
What are the key properties of (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
(2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 486.46 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 164616732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).