[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate

C19H14Br2O8 — CID 146659751

IUPAC[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
SMILESCCc1oc2c(O)c(O)c(O)c(O)c2c1C(=O)c1cc(Br)c(OC(C)=O)c(Br)c1
InChIInChI=1S/C19H14Br2O8/c1-3-10-11(12-14(24)15(25)16(26)17(27)19(12)29-10)13(23)7-4-8(20)18(9(21)5-7)28-6(2)22/h4-5,24-27H,3H2,1-2H3
InChIKeyYVKIIPSVCBHREW-UHFFFAOYSA-N
MW530.12 g/mol
LogP4.50
Rot. Bonds4

About [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate

[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate (PubChem CID 146659751) has the molecular formula C19H14Br2O8 and a molecular weight of 530.12 g/mol. Its IUPAC name is [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
PubChem CID146659751
Molecular FormulaC19H14Br2O8
Molecular Weight530.12 g/mol
Exact Mass527.91
IUPAC Name[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
SMILESCCc1oc2c(O)c(O)c(O)c(O)c2c1C(=O)c1cc(Br)c(OC(C)=O)c(Br)c1
InChIInChI=1S/C19H14Br2O8/c1-3-10-11(12-14(24)15(25)16(26)17(27)19(12)29-10)13(23)7-4-8(20)18(9(21)5-7)28-6(2)22/h4-5,24-27H,3H2,1-2H3
InChIKeyYVKIIPSVCBHREW-UHFFFAOYSA-N
XLogP4.50
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.12
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate?
The IUPAC name of [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate (CID 146659751) is [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate.
What is the SMILES notation for [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate?
The canonical SMILES for [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate is CCc1oc2c(O)c(O)c(O)c(O)c2c1C(=O)c1cc(Br)c(OC(C)=O)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate?
The InChIKey is YVKIIPSVCBHREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2O8/c1-3-10-11(12-14(24)15(25)16(26)17(27)19(12)29-10)13(23)7-4-8(20)18(9(21)5-7)28-6(2)22/h4-5,24-27H,3H2,1-2H3.
What are the key properties of [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate?
[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate has a molecular weight of 530.12 g/mol, XLogP of 4.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate is sourced from PubChem (CID 146659751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).