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

C18H14Br2O3 — CID 10550967

IUPAC2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone
SMILESCCc1oc2ccccc2c1C(=O)Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H14Br2O3/c1-2-15-17(11-5-3-4-6-16(11)23-15)14(21)9-10-7-12(19)18(22)13(20)8-10/h3-8,22H,2,9H2,1H3
InChIKeyNMQOOZHZUVRLGP-UHFFFAOYSA-N
MW438.12 g/mol
LogP5.65
Rot. Bonds4

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

2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone (PubChem CID 10550967) has the molecular formula C18H14Br2O3 and a molecular weight of 438.12 g/mol. Its IUPAC name is 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone
PubChem CID10550967
Molecular FormulaC18H14Br2O3
Molecular Weight438.12 g/mol
Exact Mass435.93
IUPAC Name2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone
SMILESCCc1oc2ccccc2c1C(=O)Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H14Br2O3/c1-2-15-17(11-5-3-4-6-16(11)23-15)14(21)9-10-7-12(19)18(22)13(20)8-10/h3-8,22H,2,9H2,1H3
InChIKeyNMQOOZHZUVRLGP-UHFFFAOYSA-N
XLogP5.65
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.12
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone (CID 10550967) is 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone is CCc1oc2ccccc2c1C(=O)Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone?
The InChIKey is NMQOOZHZUVRLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O3/c1-2-15-17(11-5-3-4-6-16(11)23-15)14(21)9-10-7-12(19)18(22)13(20)8-10/h3-8,22H,2,9H2,1H3.
What are the key properties of 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone?
2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone has a molecular weight of 438.12 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 10550967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).