3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione

C18H16Cl2O2 — CID 845994

IUPAC3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2O2/c1-11(21)17(12(2)22)18(13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,17-18H,1-2H3
InChIKeyKKDLKXBROGXKED-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.92
Rot. Bonds5

About 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione

3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione (PubChem CID 845994) has the molecular formula C18H16Cl2O2 and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione
PubChem CID845994
Molecular FormulaC18H16Cl2O2
Molecular Weight335.23 g/mol
Exact Mass334.05
IUPAC Name3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2O2/c1-11(21)17(12(2)22)18(13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,17-18H,1-2H3
InChIKeyKKDLKXBROGXKED-UHFFFAOYSA-N
XLogP4.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione (CID 845994) is 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione?
The InChIKey is KKDLKXBROGXKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O2/c1-11(21)17(12(2)22)18(13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,17-18H,1-2H3.
What are the key properties of 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione?
3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione has a molecular weight of 335.23 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-chlorophenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 845994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).