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

C14H18Cl2O2 — CID 116707862

IUPAC1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one
SMILESCCCC(OCC)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2O2/c1-3-5-14(18-4-2)13(17)9-10-6-7-11(15)12(16)8-10/h6-8,14H,3-5,9H2,1-2H3
InChIKeyIWNDUFVTDASWNI-UHFFFAOYSA-N
MW289.20 g/mol
LogP4.31
Rot. Bonds7

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

1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one (PubChem CID 116707862) has the molecular formula C14H18Cl2O2 and a molecular weight of 289.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one
PubChem CID116707862
Molecular FormulaC14H18Cl2O2
Molecular Weight289.20 g/mol
Exact Mass288.07
IUPAC Name1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one
SMILESCCCC(OCC)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2O2/c1-3-5-14(18-4-2)13(17)9-10-6-7-11(15)12(16)8-10/h6-8,14H,3-5,9H2,1-2H3
InChIKeyIWNDUFVTDASWNI-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one
CID 116708002
1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one
CID 103453814
1-(2-chloro-5-fluorophenyl)-3-ethoxyhexan-2-one
CID 102617817
3-ethoxy-1-pyridin-4-ylhexan-2-one
CID 116707737
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
CID 107890466
3-ethoxy-1-pyridin-2-ylhexan-2-one
CID 116707835
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
3-ethoxy-1-(2-methoxyphenyl)hexan-2-one
CID 116707998
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one (CID 116707862) is 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one is CCCC(OCC)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one?
The InChIKey is IWNDUFVTDASWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2/c1-3-5-14(18-4-2)13(17)9-10-6-7-11(15)12(16)8-10/h6-8,14H,3-5,9H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one?
1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one has a molecular weight of 289.20 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one is sourced from PubChem (CID 116707862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).