(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H21BrO3 — CID 20563456

IUPAC(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)Cc2ccc(COC(=O)C3C(C#CBr)C3(C)C)cc2O1
InChIInChI=1S/C19H21BrO3/c1-18(2)10-13-6-5-12(9-15(13)23-18)11-22-17(21)16-14(7-8-20)19(16,3)4/h5-6,9,14,16H,10-11H2,1-4H3
InChIKeyNXLQOPAZKHGXMN-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.07
Rot. Bonds3

About (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 20563456) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID20563456
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)Cc2ccc(COC(=O)C3C(C#CBr)C3(C)C)cc2O1
InChIInChI=1S/C19H21BrO3/c1-18(2)10-13-6-5-12(9-15(13)23-18)11-22-17(21)16-14(7-8-20)19(16,3)4/h5-6,9,14,16H,10-11H2,1-4H3
InChIKeyNXLQOPAZKHGXMN-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 20563456) is (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)Cc2ccc(COC(=O)C3C(C#CBr)C3(C)C)cc2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NXLQOPAZKHGXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-18(2)10-13-6-5-12(9-15(13)23-18)11-22-17(21)16-14(7-8-20)19(16,3)4/h5-6,9,14,16H,10-11H2,1-4H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 377.28 g/mol, XLogP of 4.07, 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-6-yl)methyl 3-(2-bromoethynyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 20563456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).