1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one

C14H18Cl2O2 — CID 116708002

IUPAC1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one
SMILESCCCC(OCC)C(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl2O2/c1-3-5-14(18-4-2)13(17)9-10-8-11(15)6-7-12(10)16/h6-8,14H,3-5,9H2,1-2H3
InChIKeyNBWQXYWVOXHSNV-UHFFFAOYSA-N
MW289.20 g/mol
LogP4.31
Rot. Bonds7

About 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one

1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one (PubChem CID 116708002) has the molecular formula C14H18Cl2O2 and a molecular weight of 289.20 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one
PubChem CID116708002
Molecular FormulaC14H18Cl2O2
Molecular Weight289.20 g/mol
Exact Mass288.07
IUPAC Name1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one
SMILESCCCC(OCC)C(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl2O2/c1-3-5-14(18-4-2)13(17)9-10-8-11(15)6-7-12(10)16/h6-8,14H,3-5,9H2,1-2H3
InChIKeyNBWQXYWVOXHSNV-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

Analyze 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-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-chloro-5-fluorophenyl)-3-ethoxyhexan-2-one
CID 102617817
1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one
CID 116707862
3-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116584058
3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one
CID 79492729
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
3-ethoxy-1-(2-methoxyphenyl)hexan-2-one
CID 116707998
4-amino-1-(2,5-dichlorophenyl)heptan-2-one
CID 116607917
3-ethoxy-1-pyridin-4-ylhexan-2-one
CID 116707737
3-ethoxy-1-pyridin-2-ylhexan-2-one
CID 116707835
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
1-(2,5-dichlorophenyl)-3-propan-2-yloxypropan-2-one
CID 105102601
1-(2,5-dichlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713299

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one (CID 116708002) is 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one is CCCC(OCC)C(=O)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one?
The InChIKey is NBWQXYWVOXHSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2/c1-3-5-14(18-4-2)13(17)9-10-8-11(15)6-7-12(10)16/h6-8,14H,3-5,9H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one?
1-(2,5-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-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one is sourced from PubChem (CID 116708002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).