[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate

C16H9BrO6 — CID 1097530

IUPAC[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(OC(=O)c2ccco2)c(Br)c1)c1ccco1
InChIInChI=1S/C16H9BrO6/c17-11-9-10(22-15(18)13-3-1-7-20-13)5-6-12(11)23-16(19)14-4-2-8-21-14/h1-9H
InChIKeyBHUPKULREPEGSH-UHFFFAOYSA-N
MW377.15 g/mol
LogP4.07
Rot. Bonds4

About [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate

[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate (PubChem CID 1097530) has the molecular formula C16H9BrO6 and a molecular weight of 377.15 g/mol. Its IUPAC name is [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
PubChem CID1097530
Molecular FormulaC16H9BrO6
Molecular Weight377.15 g/mol
Exact Mass375.96
IUPAC Name[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(OC(=O)c2ccco2)c(Br)c1)c1ccco1
InChIInChI=1S/C16H9BrO6/c17-11-9-10(22-15(18)13-3-1-7-20-13)5-6-12(11)23-16(19)14-4-2-8-21-14/h1-9H
InChIKeyBHUPKULREPEGSH-UHFFFAOYSA-N
XLogP4.07
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
CID 17187790
(4-bromo-2-methoxycarbonylphenyl) furan-2-carboxylate
CID 4289720
(2,4-dichlorophenyl) furan-2-carboxylate
CID 3880755
[2-(4-methoxybenzoyl)oxyphenyl] furan-2-carboxylate
CID 91715138
(3-formylphenyl) furan-2-carboxylate
CID 565183
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1383596
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691
(2-methoxy-4-propan-2-ylphenyl) furan-2-carboxylate
CID 58189999
[4-[(2-chlorophenyl)iminomethyl]-3-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
CID 2311799
1H-indazol-6-yl furan-2-carboxylate
CID 71857506
(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate
CID 707385

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate?
The IUPAC name of [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate (CID 1097530) is [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate?
The canonical SMILES for [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate is O=C(Oc1ccc(OC(=O)c2ccco2)c(Br)c1)c1ccco1.
What is the InChIKey of [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate?
The InChIKey is BHUPKULREPEGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO6/c17-11-9-10(22-15(18)13-3-1-7-20-13)5-6-12(11)23-16(19)14-4-2-8-21-14/h1-9H.
What are the key properties of [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate?
[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate has a molecular weight of 377.15 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate is sourced from PubChem (CID 1097530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).