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

C19H18INO — CID 52936697

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1
InChIInChI=1S/C19H18INO/c1-21(2)18-11-5-16(6-12-18)8-14-19(22)13-7-15-3-9-17(20)10-4-15/h3-14H,1-2H3/b13-7+,14-8+
InChIKeyUMYSSXCAAUQOKN-FNCQTZNRSA-N
MW403.26 g/mol
LogP4.65
Rot. Bonds5

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

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one (PubChem CID 52936697) has the molecular formula C19H18INO and a molecular weight of 403.26 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one
PubChem CID52936697
Molecular FormulaC19H18INO
Molecular Weight403.26 g/mol
Exact Mass403.04
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1
InChIInChI=1S/C19H18INO/c1-21(2)18-11-5-16(6-12-18)8-14-19(22)13-7-15-3-9-17(20)10-4-15/h3-14H,1-2H3/b13-7+,14-8+
InChIKeyUMYSSXCAAUQOKN-FNCQTZNRSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.65
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one (CID 52936697) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one?
The InChIKey is UMYSSXCAAUQOKN-FNCQTZNRSA-N. The full InChI is InChI=1S/C19H18INO/c1-21(2)18-11-5-16(6-12-18)8-14-19(22)13-7-15-3-9-17(20)10-4-15/h3-14H,1-2H3/b13-7+,14-8+.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-iodophenyl)penta-1,4-dien-3-one has a molecular weight of 403.26 g/mol, XLogP of 4.65, 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-iodophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 52936697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).