3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one

C13H12Cl4O2 — CID 105349439

IUPAC3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one
SMILESO=C(CCC1CCCO1)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl4O2/c14-8-6-9(15)12(16)13(17)11(8)10(18)4-3-7-2-1-5-19-7/h6-7H,1-5H2
InChIKeyHFOLXXMWIXOACG-UHFFFAOYSA-N
MW342.05 g/mol
LogP5.44
Rot. Bonds4

About 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one

3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one (PubChem CID 105349439) has the molecular formula C13H12Cl4O2 and a molecular weight of 342.05 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one
PubChem CID105349439
Molecular FormulaC13H12Cl4O2
Molecular Weight342.05 g/mol
Exact Mass339.96
IUPAC Name3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one
SMILESO=C(CCC1CCCO1)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl4O2/c14-8-6-9(15)12(16)13(17)11(8)10(18)4-3-7-2-1-5-19-7/h6-7H,1-5H2
InChIKeyHFOLXXMWIXOACG-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.05
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
1-(2-chloro-4-fluoro-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 81045032
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one
CID 116609950
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
1-(2,6-difluorophenyl)-3-(oxan-2-yl)propan-1-one
CID 114972950
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976963
N-(2-chlorophenyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39087895
N-(2-chloro-5-iodophenyl)-3-(oxolan-2-yl)propanamide
CID 113255393

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one?
The IUPAC name of 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one (CID 105349439) is 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one.
What is the SMILES notation for 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one?
The canonical SMILES for 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one is O=C(CCC1CCCO1)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one?
The InChIKey is HFOLXXMWIXOACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl4O2/c14-8-6-9(15)12(16)13(17)11(8)10(18)4-3-7-2-1-5-19-7/h6-7H,1-5H2.
What are the key properties of 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one?
3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one has a molecular weight of 342.05 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one is sourced from PubChem (CID 105349439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).