(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone

C18H14Br2O4 — CID 167562014

IUPAC(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
SMILES[2H]c1c(O)c(O)c([2H])c2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(CC)oc12
InChIInChI=1S/C18H14Br2O4/c1-3-15-17(10-6-13(21)14(22)7-16(10)24-15)18(23)9-4-11(19)8(2)12(20)5-9/h4-7,21-22H,3H2,1-2H3/i6D,7D
InChIKeySOFRQHQMDHLPHR-QFIQSOQBSA-N
MW456.13 g/mol
LogP5.47
Rot. Bonds3

About (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone

(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone (PubChem CID 167562014) has the molecular formula C18H14Br2O4 and a molecular weight of 456.13 g/mol. Its IUPAC name is (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
PubChem CID167562014
Molecular FormulaC18H14Br2O4
Molecular Weight456.13 g/mol
Exact Mass453.94
IUPAC Name(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
SMILES[2H]c1c(O)c(O)c([2H])c2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(CC)oc12
InChIInChI=1S/C18H14Br2O4/c1-3-15-17(10-6-13(21)14(22)7-16(10)24-15)18(23)9-4-11(19)8(2)12(20)5-9/h4-7,21-22H,3H2,1-2H3/i6D,7D
InChIKeySOFRQHQMDHLPHR-QFIQSOQBSA-N
XLogP5.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.13
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone?
The IUPAC name of (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone (CID 167562014) is (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone?
The canonical SMILES for (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone is [2H]c1c(O)c(O)c([2H])c2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(CC)oc12.
What is the InChIKey of (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone?
The InChIKey is SOFRQHQMDHLPHR-QFIQSOQBSA-N. The full InChI is InChI=1S/C18H14Br2O4/c1-3-15-17(10-6-13(21)14(22)7-16(10)24-15)18(23)9-4-11(19)8(2)12(20)5-9/h4-7,21-22H,3H2,1-2H3/i6D,7D.
What are the key properties of (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone?
(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone has a molecular weight of 456.13 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 167562014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).