2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione

C19H12Cl2O3 — CID 2766679

IUPAC2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H12Cl2O3/c1-10-15(9-17(22)14-7-6-11(20)8-16(14)21)19(24)13-5-3-2-4-12(13)18(10)23/h2-8H,9H2,1H3
InChIKeyHVBBNWIBUWWLOD-UHFFFAOYSA-N
MW359.21 g/mol
LogP4.96
Rot. Bonds3

About 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione

2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione (PubChem CID 2766679) has the molecular formula C19H12Cl2O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
PubChem CID2766679
Molecular FormulaC19H12Cl2O3
Molecular Weight359.21 g/mol
Exact Mass358.02
IUPAC Name2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H12Cl2O3/c1-10-15(9-17(22)14-7-6-11(20)8-16(14)21)19(24)13-5-3-2-4-12(13)18(10)23/h2-8H,9H2,1H3
InChIKeyHVBBNWIBUWWLOD-UHFFFAOYSA-N
XLogP4.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-2-(2-methylphenyl)ethanone
CID 55196773
2-(3-chlorophenyl)-1-(2,4-dichlorophenyl)ethanone
CID 63492855
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1217650
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 6552560
1-(2,4-dichlorophenyl)-2-naphthalen-2-ylethanone
CID 63528200
1-(2,4-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 114978828
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62024728
1-(2,4-dichlorophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]ethanone
CID 60650610
(2,4-dichlorophenyl)-(2-ethylphenyl)methanone
CID 79020257
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-(2,5-dichlorophenyl)-2-(2,6-dimethylphenyl)ethanone
CID 115792475
1-(2,4-dichlorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 115736507

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione (CID 2766679) is 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione is CC1=C(CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is HVBBNWIBUWWLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2O3/c1-10-15(9-17(22)14-7-6-11(20)8-16(14)21)19(24)13-5-3-2-4-12(13)18(10)23/h2-8H,9H2,1H3.
What are the key properties of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 359.21 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 2766679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).