(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate

C15H14Br2O3 — CID 17074460

IUPAC(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
SMILESCC(C)(C)c1cc(Br)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H14Br2O3/c1-15(2,3)10-8-9(16)4-5-11(10)20-14(18)12-6-7-13(17)19-12/h4-8H,1-3H3
InChIKeyUKCKGCMSTMWDMT-UHFFFAOYSA-N
MW402.08 g/mol
LogP5.32
Rot. Bonds2

About (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate

(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate (PubChem CID 17074460) has the molecular formula C15H14Br2O3 and a molecular weight of 402.08 g/mol. Its IUPAC name is (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
PubChem CID17074460
Molecular FormulaC15H14Br2O3
Molecular Weight402.08 g/mol
Exact Mass399.93
IUPAC Name(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
SMILESCC(C)(C)c1cc(Br)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H14Br2O3/c1-15(2,3)10-8-9(16)4-5-11(10)20-14(18)12-6-7-13(17)19-12/h4-8H,1-3H3
InChIKeyUKCKGCMSTMWDMT-UHFFFAOYSA-N
XLogP5.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.08
LogP ≤ 55.32
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-fluorophenyl) 5-bromofuran-2-carboxylate
CID 16551440
(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
CID 17074452
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
CID 19225464
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate
CID 1407236
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
(4-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate?
The IUPAC name of (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate (CID 17074460) is (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate is CC(C)(C)c1cc(Br)ccc1OC(=O)c1ccc(Br)o1.
What is the InChIKey of (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate?
The InChIKey is UKCKGCMSTMWDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O3/c1-15(2,3)10-8-9(16)4-5-11(10)20-14(18)12-6-7-13(17)19-12/h4-8H,1-3H3.
What are the key properties of (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate?
(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate has a molecular weight of 402.08 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 17074460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).