(2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone

C23H25I2NO3 — CID 11410975

IUPAC(2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(C)C)c(I)c1
InChIInChI=1S/C23H25I2NO3/c1-4-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26(2)3/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3
InChIKeyWNOMYBDPGOMADI-UHFFFAOYSA-N
MW617.27 g/mol
LogP6.16
Rot. Bonds9

About (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone (PubChem CID 11410975) has the molecular formula C23H25I2NO3 and a molecular weight of 617.27 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone
PubChem CID11410975
Molecular FormulaC23H25I2NO3
Molecular Weight617.27 g/mol
Exact Mass616.99
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(C)C)c(I)c1
InChIInChI=1S/C23H25I2NO3/c1-4-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26(2)3/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3
InChIKeyWNOMYBDPGOMADI-UHFFFAOYSA-N
XLogP6.16
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.27
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Amiodarone
CID 2157
Benziodarone
CID 6237
Amiodarone Hydrochloride
CID 441325
Desethylamiodarone
CID 104774
(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone
CID 74769
(2-Butylbenzofuran-3-yl) (4-hydroxyphenyl) ketone
CID 96670
Di-N-desethylamiodarone
CID 125134
Budiodarone
CID 9833332
(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3-iodophenyl)methanone
CID 559482
Deiodoamiodarone
CID 559497
(2-Butylbenzofuran-3-yl)(4-hydroxy-3-iodophenyl)methanone
CID 13455774
Oxetorone
CID 36846

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone (CID 11410975) is (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(C)C)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone?
The InChIKey is WNOMYBDPGOMADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25I2NO3/c1-4-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26(2)3/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone has a molecular weight of 617.27 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[4-[2-(dimethylamino)ethoxy]-3,5-diiodophenyl]methanone is sourced from PubChem (CID 11410975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).