methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate

C17H19BrO5 — CID 979502

IUPACmethyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12
InChIInChI=1S/C17H19BrO5/c1-9-15(16(20)21-5)10-6-13(11(18)7-12(10)23-9)22-8-14(19)17(2,3)4/h6-7H,8H2,1-5H3
InChIKeyDRNHVVJPFSVOGD-UHFFFAOYSA-N
MW383.24 g/mol
LogP4.28
Rot. Bonds4

About methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate

methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 979502) has the molecular formula C17H19BrO5 and a molecular weight of 383.24 g/mol. Its IUPAC name is methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate
PubChem CID979502
Molecular FormulaC17H19BrO5
Molecular Weight383.24 g/mol
Exact Mass382.04
IUPAC Namemethyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12
InChIInChI=1S/C17H19BrO5/c1-9-15(16(20)21-5)10-6-13(11(18)7-12(10)23-9)22-8-14(19)17(2,3)4/h6-7H,8H2,1-5H3
InChIKeyDRNHVVJPFSVOGD-UHFFFAOYSA-N
XLogP4.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate (CID 979502) is methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12.
What is the InChIKey of methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is DRNHVVJPFSVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO5/c1-9-15(16(20)21-5)10-6-13(11(18)7-12(10)23-9)22-8-14(19)17(2,3)4/h6-7H,8H2,1-5H3.
What are the key properties of methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate?
methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).