(3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone

C18H14Br2O3 — CID 167642882

IUPAC(3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone
SMILES[2H]c1c(Br)c(O)c(Br)c([2H])c1C(=O)c1c(C(C)C)oc2c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C18H14Br2O3/c1-9(2)18-15(11-5-3-4-6-14(11)23-18)16(21)10-7-12(19)17(22)13(20)8-10/h3-9,22H,1-2H3/i3D,4D,5D,6D,7D,8D
InChIKeyMJCNGJIOGDQNKK-HBFHXPTCSA-N
MW444.15 g/mol
LogP6.02
Rot. Bonds3

About (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone

(3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone (PubChem CID 167642882) has the molecular formula C18H14Br2O3 and a molecular weight of 444.15 g/mol. Its IUPAC name is (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone
PubChem CID167642882
Molecular FormulaC18H14Br2O3
Molecular Weight444.15 g/mol
Exact Mass441.97
IUPAC Name(3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone
SMILES[2H]c1c(Br)c(O)c(Br)c([2H])c1C(=O)c1c(C(C)C)oc2c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C18H14Br2O3/c1-9(2)18-15(11-5-3-4-6-14(11)23-18)16(21)10-7-12(19)17(22)13(20)8-10/h3-9,22H,1-2H3/i3D,4D,5D,6D,7D,8D
InChIKeyMJCNGJIOGDQNKK-HBFHXPTCSA-N
XLogP6.02
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.15
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone?
The IUPAC name of (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone (CID 167642882) is (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone?
The canonical SMILES for (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone is [2H]c1c(Br)c(O)c(Br)c([2H])c1C(=O)c1c(C(C)C)oc2c([2H])c([2H])c([2H])c([2H])c12.
What is the InChIKey of (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone?
The InChIKey is MJCNGJIOGDQNKK-HBFHXPTCSA-N. The full InChI is InChI=1S/C18H14Br2O3/c1-9(2)18-15(11-5-3-4-6-14(11)23-18)16(21)10-7-12(19)17(22)13(20)8-10/h3-9,22H,1-2H3/i3D,4D,5D,6D,7D,8D.
What are the key properties of (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone?
(3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone has a molecular weight of 444.15 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 167642882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).