(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one

C20H18F3NO — CID 52936702

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3NO/c1-24(2)18-11-5-16(6-12-18)8-14-19(25)13-7-15-3-9-17(10-4-15)20(21,22)23/h3-14H,1-2H3/b13-7+,14-8+
InChIKeyBLHUYOHPYSJALD-FNCQTZNRSA-N
MW345.36 g/mol
LogP5.07
Rot. Bonds5

About (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (PubChem CID 52936702) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
PubChem CID52936702
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3NO/c1-24(2)18-11-5-16(6-12-18)8-14-19(25)13-7-15-3-9-17(10-4-15)20(21,22)23/h3-14H,1-2H3/b13-7+,14-8+
InChIKeyBLHUYOHPYSJALD-FNCQTZNRSA-N
XLogP5.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (CID 52936702) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The InChIKey is BLHUYOHPYSJALD-FNCQTZNRSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-24(2)18-11-5-16(6-12-18)8-14-19(25)13-7-15-3-9-17(10-4-15)20(21,22)23/h3-14H,1-2H3/b13-7+,14-8+.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one has a molecular weight of 345.36 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 52936702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).