(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate

C19H17BrO3 — CID 19225464

IUPAC(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
SMILESCC(C)(C)c1ccccc1OC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C19H17BrO3/c1-19(2,3)14-6-4-5-7-16(14)23-18(21)17-11-12-10-13(20)8-9-15(12)22-17/h4-11H,1-3H3
InChIKeyYUXKIDQAFWERNK-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.71
Rot. Bonds2

About (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate

(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 19225464) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
PubChem CID19225464
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
SMILESCC(C)(C)c1ccccc1OC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C19H17BrO3/c1-19(2,3)14-6-4-5-7-16(14)23-18(21)17-11-12-10-13(20)8-9-15(12)22-17/h4-11H,1-3H3
InChIKeyYUXKIDQAFWERNK-UHFFFAOYSA-N
XLogP5.71
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
CID 17074460
(2-bromophenyl) 1-benzofuran-2-carboxylate
CID 17391637
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
(2-tert-butylphenyl) benzoate
CID 734595
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19229425
1-(5-bromo-1-benzofuran-2-yl)-2,2,2-trifluoroethanone
CID 71301977
methyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
CID 19225311
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379
5-bromo-N-[(2-ethoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 55957273
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate (CID 19225464) is (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate is CC(C)(C)c1ccccc1OC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is YUXKIDQAFWERNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-19(2,3)14-6-4-5-7-16(14)23-18(21)17-11-12-10-13(20)8-9-15(12)22-17/h4-11H,1-3H3.
What are the key properties of (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate?
(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19225464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).