(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one

C28H20F6O2 — CID 90047932

IUPAC(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H20F6O2/c1-17(35)25(21-7-11-23(12-8-21)27(29,30)31)15-19-3-5-20(6-4-19)16-26(18(2)36)22-9-13-24(14-10-22)28(32,33)34/h3-16H,1-2H3/b25-15+,26-16+
InChIKeyOAZWSHAYMIHRSN-RYQLWAFASA-N
MW502.45 g/mol
LogP7.98
Rot. Bonds6

About (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one

(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 90047932) has the molecular formula C28H20F6O2 and a molecular weight of 502.45 g/mol. Its IUPAC name is (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID90047932
Molecular FormulaC28H20F6O2
Molecular Weight502.45 g/mol
Exact Mass502.14
IUPAC Name(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H20F6O2/c1-17(35)25(21-7-11-23(12-8-21)27(29,30)31)15-19-3-5-20(6-4-19)16-26(18(2)36)22-9-13-24(14-10-22)28(32,33)34/h3-16H,1-2H3/b25-15+,26-16+
InChIKeyOAZWSHAYMIHRSN-RYQLWAFASA-N
XLogP7.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 140823671
(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one
CID 141194637
1-[(E)-2-nitrosoprop-1-enyl]-4-(trifluoromethyl)benzene
CID 166931724
1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
CID 46242474
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 82093337
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
CID 146396186

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one (CID 90047932) is (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one is CC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is OAZWSHAYMIHRSN-RYQLWAFASA-N. The full InChI is InChI=1S/C28H20F6O2/c1-17(35)25(21-7-11-23(12-8-21)27(29,30)31)15-19-3-5-20(6-4-19)16-26(18(2)36)22-9-13-24(14-10-22)28(32,33)34/h3-16H,1-2H3/b25-15+,26-16+.
What are the key properties of (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 502.45 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 90047932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).