ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

C19H17BrO4 — CID 979557

IUPACethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OCc3cccc(Br)c3)cc12
InChIInChI=1S/C19H17BrO4/c1-3-22-19(21)18-12(2)24-17-8-7-15(10-16(17)18)23-11-13-5-4-6-14(20)9-13/h4-10H,3,11H2,1-2H3
InChIKeyXBSKPWSXKFJSEZ-UHFFFAOYSA-N
MW389.25 g/mol
LogP5.26
Rot. Bonds5

About ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 979557) has the molecular formula C19H17BrO4 and a molecular weight of 389.25 g/mol. Its IUPAC name is ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID979557
Molecular FormulaC19H17BrO4
Molecular Weight389.25 g/mol
Exact Mass388.03
IUPAC Nameethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OCc3cccc(Br)c3)cc12
InChIInChI=1S/C19H17BrO4/c1-3-22-19(21)18-12(2)24-17-8-7-15(10-16(17)18)23-11-13-5-4-6-14(20)9-13/h4-10H,3,11H2,1-2H3
InChIKeyXBSKPWSXKFJSEZ-UHFFFAOYSA-N
XLogP5.26
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.25
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate (CID 979557) is ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(OCc3cccc(Br)c3)cc12.
What is the InChIKey of ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is XBSKPWSXKFJSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO4/c1-3-22-19(21)18-12(2)24-17-8-7-15(10-16(17)18)23-11-13-5-4-6-14(20)9-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 389.25 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).