(2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one

C18H14Cl2O — CID 132603635

IUPAC(2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one
SMILESC=CC/C(C(=O)c1ccc(Cl)cc1)=C(\Cl)c1ccccc1
InChIInChI=1S/C18H14Cl2O/c1-2-6-16(17(20)13-7-4-3-5-8-13)18(21)14-9-11-15(19)12-10-14/h2-5,7-12H,1,6H2/b17-16+
InChIKeyGQINZLYWGUPKML-WUKNDPDISA-N
MW317.22 g/mol
LogP5.75
Rot. Bonds5

About (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one

(2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one (PubChem CID 132603635) has the molecular formula C18H14Cl2O and a molecular weight of 317.22 g/mol. Its IUPAC name is (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one.

Molecular Properties

Compound Name(2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one
PubChem CID132603635
Molecular FormulaC18H14Cl2O
Molecular Weight317.22 g/mol
Exact Mass316.04
IUPAC Name(2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one
SMILESC=CC/C(C(=O)c1ccc(Cl)cc1)=C(\Cl)c1ccccc1
InChIInChI=1S/C18H14Cl2O/c1-2-6-16(17(20)13-7-4-3-5-8-13)18(21)14-9-11-15(19)12-10-14/h2-5,7-12H,1,6H2/b17-16+
InChIKeyGQINZLYWGUPKML-WUKNDPDISA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1Z)-2-bromo-1-chloropenta-1,4-dienyl]benzene
CID 125477290
azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
CID 70188941
(Z)-2-(4-chlorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 11817774
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
(2Z)-2-(4-chlorophenyl)-2-hydroxyimino-1-phenylethanone
CID 6415852
4-chloro(13C)benzoic acid
CID 66995527
1-phenylbut-3-ene-1-thione
CID 23072627
but-3-enoic acid;terephthalic acid
CID 158519909
1-chloro-4-[(E)-1,2-dichloro-2-(4-chlorophenyl)ethenyl]benzene
CID 13114440
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
2-amino-1-(4-chlorophenyl)ethanone;chlorobenzene
CID 174473009

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one?
The IUPAC name of (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one (CID 132603635) is (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one.
What is the SMILES notation for (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one?
The canonical SMILES for (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one is C=CC/C(C(=O)c1ccc(Cl)cc1)=C(\Cl)c1ccccc1.
What is the InChIKey of (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one?
The InChIKey is GQINZLYWGUPKML-WUKNDPDISA-N. The full InChI is InChI=1S/C18H14Cl2O/c1-2-6-16(17(20)13-7-4-3-5-8-13)18(21)14-9-11-15(19)12-10-14/h2-5,7-12H,1,6H2/b17-16+.
What are the key properties of (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one?
(2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one has a molecular weight of 317.22 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one is sourced from PubChem (CID 132603635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).