1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione

C16H11ClO3 — CID 141466088

IUPAC1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
SMILESCC(=O)c1ccccc1C(=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClO3/c1-10(18)13-7-2-3-8-14(13)16(20)15(19)11-5-4-6-12(17)9-11/h2-9H,1H3
InChIKeyQHJVIGVRXAFQBB-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.61
Rot. Bonds4

About 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione

1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione (PubChem CID 141466088) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
PubChem CID141466088
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
SMILESCC(=O)c1ccccc1C(=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClO3/c1-10(18)13-7-2-3-8-14(13)16(20)15(19)11-5-4-6-12(17)9-11/h2-9H,1H3
InChIKeyQHJVIGVRXAFQBB-UHFFFAOYSA-N
XLogP3.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)ethanethione
CID 89040141
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689
benzoic acid;3-chlorobenzoic acid
CID 162034638
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-[2-(4-chlorobenzoyl)phenyl]ethanone
CID 2800946
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
1-[2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 45202769
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
(3-chlorophenyl)-(2-fluoro-3-methylphenyl)methanone
CID 114964168

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione?
The IUPAC name of 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione (CID 141466088) is 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione?
The canonical SMILES for 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione is CC(=O)c1ccccc1C(=O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione?
The InChIKey is QHJVIGVRXAFQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-10(18)13-7-2-3-8-14(13)16(20)15(19)11-5-4-6-12(17)9-11/h2-9H,1H3.
What are the key properties of 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione?
1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione has a molecular weight of 286.71 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione is sourced from PubChem (CID 141466088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).