(E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

C22H14Cl4O — CID 52943208

IUPAC(E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)cc1)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H14Cl4O/c23-17-5-1-14(2-6-17)11-16(12-15-3-7-18(24)8-4-15)22(27)20-10-9-19(25)13-21(20)26/h1-11,13H,12H2/b16-11+
InChIKeyNYFQDVQCQCKWLX-LFIBNONCSA-N
MW436.17 g/mol
LogP7.81
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 52943208) has the molecular formula C22H14Cl4O and a molecular weight of 436.17 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID52943208
Molecular FormulaC22H14Cl4O
Molecular Weight436.17 g/mol
Exact Mass433.98
IUPAC Name(E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)cc1)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H14Cl4O/c23-17-5-1-14(2-6-17)11-16(12-15-3-7-18(24)8-4-15)22(27)20-10-9-19(25)13-21(20)26/h1-11,13H,12H2/b16-11+
InChIKeyNYFQDVQCQCKWLX-LFIBNONCSA-N
XLogP7.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.17
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (CID 52943208) is (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is O=C(/C(=C/c1ccc(Cl)cc1)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is NYFQDVQCQCKWLX-LFIBNONCSA-N. The full InChI is InChI=1S/C22H14Cl4O/c23-17-5-1-14(2-6-17)11-16(12-15-3-7-18(24)8-4-15)22(27)20-10-9-19(25)13-21(20)26/h1-11,13H,12H2/b16-11+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 436.17 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 52943208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).