ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

C17H13BrO4 — CID 979431

IUPACethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)cc12
InChIInChI=1S/C17H13BrO4/c1-2-21-17(20)15-11-8-13(19)12(18)9-14(11)22-16(15)10-6-4-3-5-7-10/h3-9,19H,2H2,1H3
InChIKeyLZAQEGWNAMGRAA-UHFFFAOYSA-N
MW361.19 g/mol
LogP4.74
Rot. Bonds3

About ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 979431) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID979431
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Nameethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)cc12
InChIInChI=1S/C17H13BrO4/c1-2-21-17(20)15-11-8-13(19)12(18)9-14(11)22-16(15)10-6-4-3-5-7-10/h3-9,19H,2H2,1H3
InChIKeyLZAQEGWNAMGRAA-UHFFFAOYSA-N
XLogP4.74
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate (CID 979431) is ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is LZAQEGWNAMGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-2-21-17(20)15-11-8-13(19)12(18)9-14(11)22-16(15)10-6-4-3-5-7-10/h3-9,19H,2H2,1H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 361.19 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).