(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone

C23H26INO3 — CID 13455777

IUPAC(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(OCCNCC)c(I)c1
InChIInChI=1S/C23H26INO3/c1-3-5-9-21-22(17-8-6-7-10-19(17)28-21)23(26)16-11-12-20(18(24)15-16)27-14-13-25-4-2/h6-8,10-12,15,25H,3-5,9,13-14H2,1-2H3
InChIKeyCFVCYTDXVQNGLP-UHFFFAOYSA-N
MW491.37 g/mol
LogP5.60
Rot. Bonds10

About (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone (PubChem CID 13455777) has the molecular formula C23H26INO3 and a molecular weight of 491.37 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone
PubChem CID13455777
Molecular FormulaC23H26INO3
Molecular Weight491.37 g/mol
Exact Mass491.10
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(OCCNCC)c(I)c1
InChIInChI=1S/C23H26INO3/c1-3-5-9-21-22(17-8-6-7-10-19(17)28-21)23(26)16-11-12-20(18(24)15-16)27-14-13-25-4-2/h6-8,10-12,15,25H,3-5,9,13-14H2,1-2H3
InChIKeyCFVCYTDXVQNGLP-UHFFFAOYSA-N
XLogP5.60
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone (CID 13455777) is (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCNCC)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone?
The InChIKey is CFVCYTDXVQNGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26INO3/c1-3-5-9-21-22(17-8-6-7-10-19(17)28-21)23(26)16-11-12-20(18(24)15-16)27-14-13-25-4-2/h6-8,10-12,15,25H,3-5,9,13-14H2,1-2H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone has a molecular weight of 491.37 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 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-(ethylamino)ethoxy]-3-iodophenyl]methanone is sourced from PubChem (CID 13455777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).