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

C21H24N2O — CID 785543

IUPAC(1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O/c1-22(2)19-11-5-17(6-12-19)9-15-21(24)16-10-18-7-13-20(14-8-18)23(3)4/h5-16H,1-4H3/b15-9+,16-10+
InChIKeyJWTSVUUPJIIXTO-KAVGSWPWSA-N
MW320.44 g/mol
LogP4.11
Rot. Bonds6

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

(1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 785543) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
PubChem CID785543
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O/c1-22(2)19-11-5-17(6-12-19)9-15-21(24)16-10-18-7-13-20(14-8-18)23(3)4/h5-16H,1-4H3/b15-9+,16-10+
InChIKeyJWTSVUUPJIIXTO-KAVGSWPWSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (CID 785543) is (1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is JWTSVUUPJIIXTO-KAVGSWPWSA-N. The full InChI is InChI=1S/C21H24N2O/c1-22(2)19-11-5-17(6-12-19)9-15-21(24)16-10-18-7-13-20(14-8-18)23(3)4/h5-16H,1-4H3/b15-9+,16-10+.
What are the key properties of (1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 320.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 785543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).