2,3-dichloro-1,5-diphenylpentane-1,4-dione

C17H14Cl2O2 — CID 90920712

IUPAC2,3-dichloro-1,5-diphenylpentane-1,4-dione
SMILESO=C(Cc1ccccc1)C(Cl)C(Cl)C(=O)c1ccccc1
InChIInChI=1S/C17H14Cl2O2/c18-15(14(20)11-12-7-3-1-4-8-12)16(19)17(21)13-9-5-2-6-10-13/h1-10,15-16H,11H2
InChIKeyYSTRJNPQYAUVAA-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.90
Rot. Bonds6

About 2,3-dichloro-1,5-diphenylpentane-1,4-dione

2,3-dichloro-1,5-diphenylpentane-1,4-dione (PubChem CID 90920712) has the molecular formula C17H14Cl2O2 and a molecular weight of 321.20 g/mol. Its IUPAC name is 2,3-dichloro-1,5-diphenylpentane-1,4-dione.

Molecular Properties

Compound Name2,3-dichloro-1,5-diphenylpentane-1,4-dione
PubChem CID90920712
Molecular FormulaC17H14Cl2O2
Molecular Weight321.20 g/mol
Exact Mass320.04
IUPAC Name2,3-dichloro-1,5-diphenylpentane-1,4-dione
SMILESO=C(Cc1ccccc1)C(Cl)C(Cl)C(=O)c1ccccc1
InChIInChI=1S/C17H14Cl2O2/c18-15(14(20)11-12-7-3-1-4-8-12)16(19)17(21)13-9-5-2-6-10-13/h1-10,15-16H,11H2
InChIKeyYSTRJNPQYAUVAA-UHFFFAOYSA-N
XLogP3.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-1-phenylpentan-1-one
CID 140666488
2-chloro-3-hydroxy-1,3-diphenylpropan-1-one
CID 12060204
2-hydroxy-3-oxo-4-phenylbutanoic acid
CID 151330520
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112
(2R,3R)-2-chloro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15441495
methyl 2-chloro-3-oxo-4-phenylbutanoate
CID 10998727
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
chloro hypochlorite;2-phenylacetic acid
CID 174297587
calcium;hydride;2-phenylacetic acid
CID 173132712

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-1,5-diphenylpentane-1,4-dione?
The IUPAC name of 2,3-dichloro-1,5-diphenylpentane-1,4-dione (CID 90920712) is 2,3-dichloro-1,5-diphenylpentane-1,4-dione.
What is the SMILES notation for 2,3-dichloro-1,5-diphenylpentane-1,4-dione?
The canonical SMILES for 2,3-dichloro-1,5-diphenylpentane-1,4-dione is O=C(Cc1ccccc1)C(Cl)C(Cl)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dichloro-1,5-diphenylpentane-1,4-dione?
The InChIKey is YSTRJNPQYAUVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O2/c18-15(14(20)11-12-7-3-1-4-8-12)16(19)17(21)13-9-5-2-6-10-13/h1-10,15-16H,11H2.
What are the key properties of 2,3-dichloro-1,5-diphenylpentane-1,4-dione?
2,3-dichloro-1,5-diphenylpentane-1,4-dione has a molecular weight of 321.20 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-1,5-diphenylpentane-1,4-dione is sourced from PubChem (CID 90920712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).