1-(2,3-dichlorophenyl)-2-ethylhexan-1-one

C14H18Cl2O — CID 114970417

IUPAC1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H18Cl2O/c1-3-5-7-10(4-2)14(17)11-8-6-9-12(15)13(11)16/h6,8-10H,3-5,7H2,1-2H3
InChIKeyMRIOWTRJLGRDJO-UHFFFAOYSA-N
MW273.20 g/mol
LogP5.39
Rot. Bonds6

About 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one

1-(2,3-dichlorophenyl)-2-ethylhexan-1-one (PubChem CID 114970417) has the molecular formula C14H18Cl2O and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
PubChem CID114970417
Molecular FormulaC14H18Cl2O
Molecular Weight273.20 g/mol
Exact Mass272.07
IUPAC Name1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H18Cl2O/c1-3-5-7-10(4-2)14(17)11-8-6-9-12(15)13(11)16/h6,8-10H,3-5,7H2,1-2H3
InChIKeyMRIOWTRJLGRDJO-UHFFFAOYSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.20
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
CID 91608208
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
1-(2,3-dichlorophenyl)-2-ethoxypentan-1-one
CID 116707827
1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785522
1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one
CID 115814156
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
(2S)-1-[(2S)-2-(2,3-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7355994
2-[[(2,3-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 65218826
2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one
CID 63748723

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one?
The IUPAC name of 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one (CID 114970417) is 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one?
The InChIKey is MRIOWTRJLGRDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O/c1-3-5-7-10(4-2)14(17)11-8-6-9-12(15)13(11)16/h6,8-10H,3-5,7H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one?
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one has a molecular weight of 273.20 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-2-ethylhexan-1-one is sourced from PubChem (CID 114970417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).