7-chloro-1-(3-chlorophenyl)heptan-1-one

C13H16Cl2O — CID 24723859

IUPAC7-chloro-1-(3-chlorophenyl)heptan-1-one
SMILESO=C(CCCCCCCl)c1cccc(Cl)c1
InChIInChI=1S/C13H16Cl2O/c14-9-4-2-1-3-8-13(16)11-6-5-7-12(15)10-11/h5-7,10H,1-4,8-9H2
InChIKeyGENYAAFSVKHFRS-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.71
Rot. Bonds7

About 7-chloro-1-(3-chlorophenyl)heptan-1-one

7-chloro-1-(3-chlorophenyl)heptan-1-one (PubChem CID 24723859) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 7-chloro-1-(3-chlorophenyl)heptan-1-one.

Molecular Properties

Compound Name7-chloro-1-(3-chlorophenyl)heptan-1-one
PubChem CID24723859
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name7-chloro-1-(3-chlorophenyl)heptan-1-one
SMILESO=C(CCCCCCCl)c1cccc(Cl)c1
InChIInChI=1S/C13H16Cl2O/c14-9-4-2-1-3-8-13(16)11-6-5-7-12(15)10-11/h5-7,10H,1-4,8-9H2
InChIKeyGENYAAFSVKHFRS-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloroheptanoyl)benzonitrile
CID 24726806
7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
CID 24726766
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
7-chloro-1-(4-fluoro-3-methylphenyl)heptan-1-one
CID 24726762
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
4-chloro-1-(3-methylsulfanylphenyl)butan-1-one
CID 146007610
3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride
CID 158459582
6-chloro-1-(4-iodophenyl)hexan-1-one
CID 24723862
7-chloro-1-(4-iodophenyl)heptan-1-one
CID 24723863
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
1-(3-chlorophenyl)-3-(4-fluorophenyl)propan-1-one
CID 24726182

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-chlorophenyl)heptan-1-one?
The IUPAC name of 7-chloro-1-(3-chlorophenyl)heptan-1-one (CID 24723859) is 7-chloro-1-(3-chlorophenyl)heptan-1-one.
What is the SMILES notation for 7-chloro-1-(3-chlorophenyl)heptan-1-one?
The canonical SMILES for 7-chloro-1-(3-chlorophenyl)heptan-1-one is O=C(CCCCCCCl)c1cccc(Cl)c1.
What is the InChIKey of 7-chloro-1-(3-chlorophenyl)heptan-1-one?
The InChIKey is GENYAAFSVKHFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c14-9-4-2-1-3-8-13(16)11-6-5-7-12(15)10-11/h5-7,10H,1-4,8-9H2.
What are the key properties of 7-chloro-1-(3-chlorophenyl)heptan-1-one?
7-chloro-1-(3-chlorophenyl)heptan-1-one has a molecular weight of 259.18 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(3-chlorophenyl)heptan-1-one is sourced from PubChem (CID 24723859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).