7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran

C16H16Cl2O — CID 114734014

IUPAC7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran
SMILESCC1(C)CC(c2cc3cccc(Cl)c3o2)=CC(Cl)C1
InChIInChI=1S/C16H16Cl2O/c1-16(2)8-11(6-12(17)9-16)14-7-10-4-3-5-13(18)15(10)19-14/h3-7,12H,8-9H2,1-2H3
InChIKeyRXXJPPXTZHOLIV-UHFFFAOYSA-N
MW295.21 g/mol
LogP5.90
Rot. Bonds1

About 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran

7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran (PubChem CID 114734014) has the molecular formula C16H16Cl2O and a molecular weight of 295.21 g/mol. Its IUPAC name is 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran.

Molecular Properties

Compound Name7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran
PubChem CID114734014
Molecular FormulaC16H16Cl2O
Molecular Weight295.21 g/mol
Exact Mass294.06
IUPAC Name7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran
SMILESCC1(C)CC(c2cc3cccc(Cl)c3o2)=CC(Cl)C1
InChIInChI=1S/C16H16Cl2O/c1-16(2)8-11(6-12(17)9-16)14-7-10-4-3-5-13(18)15(10)19-14/h3-7,12H,8-9H2,1-2H3
InChIKeyRXXJPPXTZHOLIV-UHFFFAOYSA-N
XLogP5.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.21
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(7-chloro-1-benzofuran-2-yl)cyclobutan-1-ol
CID 114724352
3-(7-chloro-1-benzofuran-2-yl)-3-methylcyclopentan-1-amine
CID 114733656
1-[4-(7-chloro-1-benzofuran-2-yl)phenyl]-N-methylmethanamine
CID 114732026
7-chloro-2-(isocyanomethyl)-1-benzofuran
CID 83484072
1-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-methoxybenzene
CID 65174143
3-(7-chloro-1-benzofuran-2-yl)-N-ethyl-3-methylcyclopentan-1-amine
CID 114733667
6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-methylpyrimidin-4-amine
CID 114735030
N-[[3-(7-chloro-1-benzofuran-2-yl)furan-2-yl]methyl]ethanamine
CID 106888210
(7-chloro-1-benzofuran-2-yl)methanamine
CID 65441087
N-[[3-(7-chloro-1-benzofuran-2-yl)furan-2-yl]methyl]propan-2-amine
CID 106888206
N-[(7-chloro-1-benzofuran-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105048624
[4-(7-chloro-1-benzofuran-2-yl)thiophen-2-yl]methanamine
CID 114732018

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran?
The IUPAC name of 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran (CID 114734014) is 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran.
What is the SMILES notation for 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran?
The canonical SMILES for 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran is CC1(C)CC(c2cc3cccc(Cl)c3o2)=CC(Cl)C1.
What is the InChIKey of 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran?
The InChIKey is RXXJPPXTZHOLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O/c1-16(2)8-11(6-12(17)9-16)14-7-10-4-3-5-13(18)15(10)19-14/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran?
7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran has a molecular weight of 295.21 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-benzofuran is sourced from PubChem (CID 114734014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).