1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one

C12H14Cl2O2 — CID 103453814

IUPAC1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h4-6,11,15H,2-3,7H2,1H3
InChIKeyXMOSTTAYAQCRGT-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.27
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one

1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one (PubChem CID 103453814) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one
PubChem CID103453814
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h4-6,11,15H,2-3,7H2,1H3
InChIKeyXMOSTTAYAQCRGT-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one
CID 116707862
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
1-(2,3-dichlorophenyl)-3-hydroxyhexan-2-one
CID 107308073
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
CID 107890466
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
2-[(3,4-dichlorophenyl)methyl]pentan-1-ol
CID 66060036
2-(3,4-dichlorophenyl)-N-(2-oxopropyl)acetamide
CID 64996675
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylpentanamide
CID 112792521

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one (CID 103453814) is 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one is CCCC(O)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one?
The InChIKey is XMOSTTAYAQCRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h4-6,11,15H,2-3,7H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one?
1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one has a molecular weight of 261.15 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one is sourced from PubChem (CID 103453814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).