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

C20H15F3O3 — CID 54520299

IUPAC1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(C=CC(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C20H15F3O3/c1-25-17-10-4-14(5-11-17)2-8-16(24)9-3-15-6-12-18(13-7-15)26-20(23)19(21)22/h2-13H,1H3
InChIKeyYPIHSCZFIZEBHM-UHFFFAOYSA-N
MW360.33 g/mol
LogP5.40
Rot. Bonds7

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

1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one (PubChem CID 54520299) has the molecular formula C20H15F3O3 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
PubChem CID54520299
Molecular FormulaC20H15F3O3
Molecular Weight360.33 g/mol
Exact Mass360.10
IUPAC Name1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(C=CC(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C20H15F3O3/c1-25-17-10-4-14(5-11-17)2-8-16(24)9-3-15-6-12-18(13-7-15)26-20(23)19(21)22/h2-13H,1H3
InChIKeyYPIHSCZFIZEBHM-UHFFFAOYSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 55.40
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'}

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Related Compounds

4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
CID 54190482
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
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
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
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one?
The IUPAC name of 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one (CID 54520299) is 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one is COc1ccc(C=CC(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one?
The InChIKey is YPIHSCZFIZEBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O3/c1-25-17-10-4-14(5-11-17)2-8-16(24)9-3-15-6-12-18(13-7-15)26-20(23)19(21)22/h2-13H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one?
1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one has a molecular weight of 360.33 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 54520299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).