1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one

C36H23F9O3 — CID 54067100

IUPAC1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCC(c1ccc(C=CC(=O)C=Cc2ccc(C(F)(F)F)cc2)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C36H23F9O3/c1-35(25-12-18-29(19-13-25)47-33(41)31(37)38,26-14-20-30(21-15-26)48-34(42)32(39)40)24-8-2-22(3-9-24)6-16-28(46)17-7-23-4-10-27(11-5-23)36(43,44)45/h2-21H,1H3
InChIKeyMDTKPPCOIAWMIB-UHFFFAOYSA-N
MW674.56 g/mol
LogP11.18
Rot. Bonds11

About 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one

1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (PubChem CID 54067100) has the molecular formula C36H23F9O3 and a molecular weight of 674.56 g/mol. Its IUPAC name is 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
PubChem CID54067100
Molecular FormulaC36H23F9O3
Molecular Weight674.56 g/mol
Exact Mass674.15
IUPAC Name1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCC(c1ccc(C=CC(=O)C=Cc2ccc(C(F)(F)F)cc2)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C36H23F9O3/c1-35(25-12-18-29(19-13-25)47-33(41)31(37)38,26-14-20-30(21-15-26)48-34(42)32(39)40)24-8-2-22(3-9-24)6-16-28(46)17-7-23-4-10-27(11-5-23)36(43,44)45/h2-21H,1H3
InChIKeyMDTKPPCOIAWMIB-UHFFFAOYSA-N
XLogP11.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.56
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid
CID 18990506
1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
CID 54520299
4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
CID 54190482
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 4831886
4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57066483
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The IUPAC name of 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (CID 54067100) is 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is CC(c1ccc(C=CC(=O)C=Cc2ccc(C(F)(F)F)cc2)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(OC(F)=C(F)F)cc1.
What is the InChIKey of 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The InChIKey is MDTKPPCOIAWMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23F9O3/c1-35(25-12-18-29(19-13-25)47-33(41)31(37)38,26-14-20-30(21-15-26)48-34(42)32(39)40)24-8-2-22(3-9-24)6-16-28(46)17-7-23-4-10-27(11-5-23)36(43,44)45/h2-21H,1H3.
What are the key properties of 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one has a molecular weight of 674.56 g/mol, XLogP of 11.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 54067100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).