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

C22H13Cl5O — CID 52941993

IUPAC(E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)cc1)Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H13Cl5O/c23-16-4-1-13(2-5-16)9-15(10-14-3-8-19(25)21(27)11-14)22(28)18-7-6-17(24)12-20(18)26/h1-9,11-12H,10H2/b15-9+
InChIKeyOYUXAQYRAWQGEJ-OQLLNIDSSA-N
MW470.61 g/mol
LogP8.46
Rot. Bonds5

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

(E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one (PubChem CID 52941993) has the molecular formula C22H13Cl5O and a molecular weight of 470.61 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one
PubChem CID52941993
Molecular FormulaC22H13Cl5O
Molecular Weight470.61 g/mol
Exact Mass467.94
IUPAC Name(E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)cc1)Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H13Cl5O/c23-16-4-1-13(2-5-16)9-15(10-14-3-8-19(25)21(27)11-14)22(28)18-7-6-17(24)12-20(18)26/h1-9,11-12H,10H2/b15-9+
InChIKeyOYUXAQYRAWQGEJ-OQLLNIDSSA-N
XLogP8.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 58.46
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)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one (CID 52941993) is (E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one is O=C(/C(=C/c1ccc(Cl)cc1)Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one?
The InChIKey is OYUXAQYRAWQGEJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H13Cl5O/c23-16-4-1-13(2-5-16)9-15(10-14-3-8-19(25)21(27)11-14)22(28)18-7-6-17(24)12-20(18)26/h1-9,11-12H,10H2/b15-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one has a molecular weight of 470.61 g/mol, XLogP of 8.46, 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)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one is sourced from PubChem (CID 52941993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).