(2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C18H20Cl2O3 — CID 14130295

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)Cc2cccc(OC(=O)C3C(C=C(Cl)Cl)C3(C)C)c2O1
InChIInChI=1S/C18H20Cl2O3/c1-17(2)9-10-6-5-7-12(15(10)23-17)22-16(21)14-11(8-13(19)20)18(14,3)4/h5-8,11,14H,9H2,1-4H3
InChIKeyRGPPIOKPLXFMNN-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.90
Rot. Bonds3

About (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 14130295) has the molecular formula C18H20Cl2O3 and a molecular weight of 355.26 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID14130295
Molecular FormulaC18H20Cl2O3
Molecular Weight355.26 g/mol
Exact Mass354.08
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)Cc2cccc(OC(=O)C3C(C=C(Cl)Cl)C3(C)C)c2O1
InChIInChI=1S/C18H20Cl2O3/c1-17(2)9-10-6-5-7-12(15(10)23-17)22-16(21)14-11(8-13(19)20)18(14,3)4/h5-8,11,14H,9H2,1-4H3
InChIKeyRGPPIOKPLXFMNN-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 14130295) is (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)Cc2cccc(OC(=O)C3C(C=C(Cl)Cl)C3(C)C)c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is RGPPIOKPLXFMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O3/c1-17(2)9-10-6-5-7-12(15(10)23-17)22-16(21)14-11(8-13(19)20)18(14,3)4/h5-8,11,14H,9H2,1-4H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 355.26 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 14130295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).