ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane

C24H26BBr3O7 — CID 158156070

IUPACethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane
SMILESBrB(Br)Br.C.CCOC(=O)c1cc2cc(C)ccc2o1.CCOC(=O)c1cc2cc(O)ccc2o1
InChIInChI=1S/C12H12O3.C11H10O4.CH4.BBr3/c1-3-14-12(13)11-7-9-6-8(2)4-5-10(9)15-11;1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;;2-1(3)4/h4-7H,3H2,1-2H3;3-6,12H,2H2,1H3;1H4;
InChIKeyFVRXJAARQNGHGW-UHFFFAOYSA-N
MW676.99 g/mol
LogP8.03
Rot. Bonds4

About ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane

ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane (PubChem CID 158156070) has the molecular formula C24H26BBr3O7 and a molecular weight of 676.99 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane
PubChem CID158156070
Molecular FormulaC24H26BBr3O7
Molecular Weight676.99 g/mol
Exact Mass673.93
IUPAC Nameethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane
SMILESBrB(Br)Br.C.CCOC(=O)c1cc2cc(C)ccc2o1.CCOC(=O)c1cc2cc(O)ccc2o1
InChIInChI=1S/C12H12O3.C11H10O4.CH4.BBr3/c1-3-14-12(13)11-7-9-6-8(2)4-5-10(9)15-11;1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;;2-1(3)4/h4-7H,3H2,1-2H3;3-6,12H,2H2,1H3;1H4;
InChIKeyFVRXJAARQNGHGW-UHFFFAOYSA-N
XLogP8.03
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane with MolForge

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Related Compounds

ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
CID 45127728
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
CID 105131900
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
CID 44656779
ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate
CID 10823563
ethyl 3-(5-hydroxy-1-benzofuran-2-yl)propanoate
CID 23074286
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
N,5-dimethyl-N-propyl-1-benzofuran-2-carboxamide
CID 177170487

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane?
The IUPAC name of ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane (CID 158156070) is ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane.
What is the SMILES notation for ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane?
The canonical SMILES for ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane is BrB(Br)Br.C.CCOC(=O)c1cc2cc(C)ccc2o1.CCOC(=O)c1cc2cc(O)ccc2o1.
What is the InChIKey of ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane?
The InChIKey is FVRXJAARQNGHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3.C11H10O4.CH4.BBr3/c1-3-14-12(13)11-7-9-6-8(2)4-5-10(9)15-11;1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;;2-1(3)4/h4-7H,3H2,1-2H3;3-6,12H,2H2,1H3;1H4;.
What are the key properties of ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane?
ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane has a molecular weight of 676.99 g/mol, XLogP of 8.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane is sourced from PubChem (CID 158156070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).