(1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

C19H17Cl2NO — CID 52937027

IUPAC(1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H17Cl2NO/c1-22(2)15-9-6-14(7-10-15)8-11-16(23)12-13-17-18(20)4-3-5-19(17)21/h3-13H,1-2H3/b11-8+,13-12+
InChIKeyNCICXPOOXMAYED-OWKCIBLPSA-N
MW346.26 g/mol
LogP5.36
Rot. Bonds5

About (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 52937027) has the molecular formula C19H17Cl2NO and a molecular weight of 346.26 g/mol. Its IUPAC name is (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
PubChem CID52937027
Molecular FormulaC19H17Cl2NO
Molecular Weight346.26 g/mol
Exact Mass345.07
IUPAC Name(1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H17Cl2NO/c1-22(2)15-9-6-14(7-10-15)8-11-16(23)12-13-17-18(20)4-3-5-19(17)21/h3-13H,1-2H3/b11-8+,13-12+
InChIKeyNCICXPOOXMAYED-OWKCIBLPSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.36
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-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (CID 52937027) is (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is NCICXPOOXMAYED-OWKCIBLPSA-N. The full InChI is InChI=1S/C19H17Cl2NO/c1-22(2)15-9-6-14(7-10-15)8-11-16(23)12-13-17-18(20)4-3-5-19(17)21/h3-13H,1-2H3/b11-8+,13-12+.
What are the key properties of (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 346.26 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2,6-dichlorophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 52937027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).