(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone

C17H12I2O3 — CID 6237

💊View drug profile → benziodarone
IUPAC(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChIKeyCZCHIEJNWPNBDE-UHFFFAOYSA-N
MW518.09 g/mol
LogP5.14
Rot. Bonds3

About (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone

(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone (PubChem CID 6237) has the molecular formula C17H12I2O3 and a molecular weight of 518.09 g/mol. Its IUPAC name is (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone.

Molecular Properties

Compound Name(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
PubChem CID6237
Molecular FormulaC17H12I2O3
Molecular Weight518.09 g/mol
Exact Mass517.89
IUPAC Name(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChIKeyCZCHIEJNWPNBDE-UHFFFAOYSA-N
XLogP5.14
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.09
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Benzbromarone
CID 2333
Amiodarone
CID 2157
Benzarone
CID 255968
Amiodarone Hydrochloride
CID 441325
Moracin M
CID 185848
Moracin C
CID 155248
Moracin N
CID 641376
Licocoumarone
CID 503731
Glabrocoumarone B
CID 15233562
Gancaonin I
CID 480777
(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone
CID 74769
(2-Butylbenzofuran-3-yl) (4-hydroxyphenyl) ketone
CID 96670

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone?
The IUPAC name of (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone (CID 6237) is (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone.
What is the SMILES notation for (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone?
The canonical SMILES for (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone is CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1.
What is the InChIKey of (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone?
The InChIKey is CZCHIEJNWPNBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3.
What are the key properties of (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone?
(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone has a molecular weight of 518.09 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone is sourced from PubChem (CID 6237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).