5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one

C18H16Cl2O — CID 1474643

IUPAC5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one
SMILESCc1ccc(C=CC(=O)CCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H16Cl2O/c1-13-5-7-14(8-6-13)9-10-15(21)11-12-16-17(19)3-2-4-18(16)20/h2-10H,11-12H2,1H3
InChIKeyGLPJMWVOFMACHH-UHFFFAOYSA-N
MW319.23 g/mol
LogP5.52
Rot. Bonds5

About 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one

5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one (PubChem CID 1474643) has the molecular formula C18H16Cl2O and a molecular weight of 319.23 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one
PubChem CID1474643
Molecular FormulaC18H16Cl2O
Molecular Weight319.23 g/mol
Exact Mass318.06
IUPAC Name5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one
SMILESCc1ccc(C=CC(=O)CCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H16Cl2O/c1-13-5-7-14(8-6-13)9-10-15(21)11-12-16-17(19)3-2-4-18(16)20/h2-10H,11-12H2,1H3
InChIKeyGLPJMWVOFMACHH-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 55.52
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 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one?
The IUPAC name of 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one (CID 1474643) is 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one?
The canonical SMILES for 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one is Cc1ccc(C=CC(=O)CCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one?
The InChIKey is GLPJMWVOFMACHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O/c1-13-5-7-14(8-6-13)9-10-15(21)11-12-16-17(19)3-2-4-18(16)20/h2-10H,11-12H2,1H3.
What are the key properties of 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one?
5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one has a molecular weight of 319.23 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one is sourced from PubChem (CID 1474643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).