(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone

C18H14Br2O4 — CID 52952362

IUPAC(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccc(OC)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H14Br2O4/c1-3-14-16(11-8-10(23-2)4-5-15(11)24-14)17(21)9-6-12(19)18(22)13(20)7-9/h4-8,22H,3H2,1-2H3
InChIKeyLAENDNBFKZKHLA-UHFFFAOYSA-N
MW454.11 g/mol
LogP5.47
Rot. Bonds4

About (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone

(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone (PubChem CID 52952362) has the molecular formula C18H14Br2O4 and a molecular weight of 454.11 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone
PubChem CID52952362
Molecular FormulaC18H14Br2O4
Molecular Weight454.11 g/mol
Exact Mass451.93
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccc(OC)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H14Br2O4/c1-3-14-16(11-8-10(23-2)4-5-15(11)24-14)17(21)9-6-12(19)18(22)13(20)7-9/h4-8,22H,3H2,1-2H3
InChIKeyLAENDNBFKZKHLA-UHFFFAOYSA-N
XLogP5.47
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.11
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone (CID 52952362) is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone is CCc1oc2ccc(OC)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone?
The InChIKey is LAENDNBFKZKHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O4/c1-3-14-16(11-8-10(23-2)4-5-15(11)24-14)17(21)9-6-12(19)18(22)13(20)7-9/h4-8,22H,3H2,1-2H3.
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone?
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone has a molecular weight of 454.11 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-methoxy-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 52952362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).