(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione

C19H15F3O4 — CID 126370205

IUPAC(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
SMILESCOc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O4/c1-25-14-7-3-12(4-8-14)11-16(18(24)19(20,21)22)17(23)13-5-9-15(26-2)10-6-13/h3-11H,1-2H3/b16-11-
InChIKeyXLQOKHLIIWUGFC-WJDWOHSUSA-N
MW364.32 g/mol
LogP4.10
Rot. Bonds6

About (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione

(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione (PubChem CID 126370205) has the molecular formula C19H15F3O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione.

Molecular Properties

Compound Name(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
PubChem CID126370205
Molecular FormulaC19H15F3O4
Molecular Weight364.32 g/mol
Exact Mass364.09
IUPAC Name(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
SMILESCOc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O4/c1-25-14-7-3-12(4-8-14)11-16(18(24)19(20,21)22)17(23)13-5-9-15(26-2)10-6-13/h3-11H,1-2H3/b16-11-
InChIKeyXLQOKHLIIWUGFC-WJDWOHSUSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione with MolForge

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Related Compounds

1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
CID 46242474
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 126363906
(E)-2,3-bis(4-methoxyphenyl)prop-2-enamide
CID 11358044
ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
CID 143176753
(E)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 143788230
1-methoxy-4-[(Z)-1-(4-methoxyphenyl)but-1-en-2-yl]benzene
CID 22860829
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate
CID 101242043
(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 11091687
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione?
The IUPAC name of (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione (CID 126370205) is (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione.
What is the SMILES notation for (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione?
The canonical SMILES for (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione is COc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione?
The InChIKey is XLQOKHLIIWUGFC-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H15F3O4/c1-25-14-7-3-12(4-8-14)11-16(18(24)19(20,21)22)17(23)13-5-9-15(26-2)10-6-13/h3-11H,1-2H3/b16-11-.
What are the key properties of (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione?
(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione has a molecular weight of 364.32 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione is sourced from PubChem (CID 126370205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).