1-(2,5-dichlorophenyl)-2-heptoxyethanone

C15H20Cl2O2 — CID 43800122

IUPAC1-(2,5-dichlorophenyl)-2-heptoxyethanone
SMILESCCCCCCCOCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H20Cl2O2/c1-2-3-4-5-6-9-19-11-15(18)13-10-12(16)7-8-14(13)17/h7-8,10H,2-6,9,11H2,1H3
InChIKeyKHPZTGWFQXVLEM-UHFFFAOYSA-N
MW303.23 g/mol
LogP5.16
Rot. Bonds9

About 1-(2,5-dichlorophenyl)-2-heptoxyethanone

1-(2,5-dichlorophenyl)-2-heptoxyethanone (PubChem CID 43800122) has the molecular formula C15H20Cl2O2 and a molecular weight of 303.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-heptoxyethanone.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-heptoxyethanone
PubChem CID43800122
Molecular FormulaC15H20Cl2O2
Molecular Weight303.23 g/mol
Exact Mass302.08
IUPAC Name1-(2,5-dichlorophenyl)-2-heptoxyethanone
SMILESCCCCCCCOCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H20Cl2O2/c1-2-3-4-5-6-9-19-11-15(18)13-10-12(16)7-8-14(13)17/h7-8,10H,2-6,9,11H2,1H3
InChIKeyKHPZTGWFQXVLEM-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.23
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 2,5-dichlorobenzoate
CID 100931505
1-(2,4-difluorophenyl)-2-hexoxyethanone
CID 43800649
2-[2-(2,5-dichlorophenyl)-2-oxoethoxy]acetic acid
CID 61329924
2-(2-cyclobutylethoxy)-1-(2,5-dichlorophenyl)ethanone
CID 106203267
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
1-(2-bromophenyl)-2-octoxyethanone
CID 43800732
1-(2,4-dichlorophenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178840
1-(2,5-dichlorophenyl)-2-(2,2-difluoroethoxy)ethanone
CID 82006425
hexyl 2-amino-5-chlorobenzoate
CID 63447328
N-(2-amino-5-chlorophenyl)-2-heptoxyacetamide
CID 43127087
1-(2,5-dichlorophenyl)-2-(4-ethoxyphenoxy)ethanone
CID 43411639

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-heptoxyethanone?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-heptoxyethanone (CID 43800122) is 1-(2,5-dichlorophenyl)-2-heptoxyethanone.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-heptoxyethanone?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-heptoxyethanone is CCCCCCCOCC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-heptoxyethanone?
The InChIKey is KHPZTGWFQXVLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O2/c1-2-3-4-5-6-9-19-11-15(18)13-10-12(16)7-8-14(13)17/h7-8,10H,2-6,9,11H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-2-heptoxyethanone?
1-(2,5-dichlorophenyl)-2-heptoxyethanone has a molecular weight of 303.23 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-heptoxyethanone is sourced from PubChem (CID 43800122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).