[3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol

C19H18Br2O4 — CID 139503158

IUPAC[3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol
SMILESCCc1oc2ccccc2c1C(O)c1cc(Br)c(OCOC)c(Br)c1
InChIInChI=1S/C19H18Br2O4/c1-3-15-17(12-6-4-5-7-16(12)25-15)18(22)11-8-13(20)19(14(21)9-11)24-10-23-2/h4-9,18,22H,3,10H2,1-2H3
InChIKeyZIWWWVJYCJMAJF-UHFFFAOYSA-N
MW470.16 g/mol
LogP5.58
Rot. Bonds6

About [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol

[3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol (PubChem CID 139503158) has the molecular formula C19H18Br2O4 and a molecular weight of 470.16 g/mol. Its IUPAC name is [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol.

Molecular Properties

Compound Name[3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol
PubChem CID139503158
Molecular FormulaC19H18Br2O4
Molecular Weight470.16 g/mol
Exact Mass467.96
IUPAC Name[3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol
SMILESCCc1oc2ccccc2c1C(O)c1cc(Br)c(OCOC)c(Br)c1
InChIInChI=1S/C19H18Br2O4/c1-3-15-17(12-6-4-5-7-16(12)25-15)18(22)11-8-13(20)19(14(21)9-11)24-10-23-2/h4-9,18,22H,3,10H2,1-2H3
InChIKeyZIWWWVJYCJMAJF-UHFFFAOYSA-N
XLogP5.58
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.16
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol?
The IUPAC name of [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol (CID 139503158) is [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol.
What is the SMILES notation for [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol?
The canonical SMILES for [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol is CCc1oc2ccccc2c1C(O)c1cc(Br)c(OCOC)c(Br)c1.
What is the InChIKey of [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol?
The InChIKey is ZIWWWVJYCJMAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2O4/c1-3-15-17(12-6-4-5-7-16(12)25-15)18(22)11-8-13(20)19(14(21)9-11)24-10-23-2/h4-9,18,22H,3,10H2,1-2H3.
What are the key properties of [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol?
[3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol has a molecular weight of 470.16 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol is sourced from PubChem (CID 139503158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).