1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione

C25H19F3O4 — CID 46242474

IUPAC1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
SMILESCOc1ccc(C(=O)C(=Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H19F3O4/c1-31-20-11-5-17(6-12-20)23(29)22(24(30)18-7-13-21(32-2)14-8-18)15-16-3-9-19(10-4-16)25(26,27)28/h3-15H,1-2H3
InChIKeyYXVVKANWQCZUKS-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.87
Rot. Bonds7

About 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione

1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione (PubChem CID 46242474) has the molecular formula C25H19F3O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
PubChem CID46242474
Molecular FormulaC25H19F3O4
Molecular Weight440.42 g/mol
Exact Mass440.12
IUPAC Name1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
SMILESCOc1ccc(C(=O)C(=Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H19F3O4/c1-31-20-11-5-17(6-12-20)23(29)22(24(30)18-7-13-21(32-2)14-8-18)15-16-3-9-19(10-4-16)25(26,27)28/h3-15H,1-2H3
InChIKeyYXVVKANWQCZUKS-UHFFFAOYSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.87
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'}

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Related Compounds

(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
CID 126370205
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
N-[2-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 113090468
(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
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 90498239
ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
CID 143176753
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione (CID 46242474) is 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione is COc1ccc(C(=O)C(=Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione?
The InChIKey is YXVVKANWQCZUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O4/c1-31-20-11-5-17(6-12-20)23(29)22(24(30)18-7-13-21(32-2)14-8-18)15-16-3-9-19(10-4-16)25(26,27)28/h3-15H,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione?
1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione has a molecular weight of 440.42 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione is sourced from PubChem (CID 46242474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).