4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline

C18H16INO — CID 44548345

IUPAC4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc3ccc(I)cc3o2)cc1
InChIInChI=1S/C18H16INO/c1-20(2)16-8-3-13(4-9-16)5-10-17-11-14-6-7-15(19)12-18(14)21-17/h3-12H,1-2H3/b10-5+
InChIKeyMUVUVGAWOQPUGI-BJMVGYQFSA-N
MW389.24 g/mol
LogP5.27
Rot. Bonds3

About 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 44548345) has the molecular formula C18H16INO and a molecular weight of 389.24 g/mol. Its IUPAC name is 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID44548345
Molecular FormulaC18H16INO
Molecular Weight389.24 g/mol
Exact Mass389.03
IUPAC Name4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc3ccc(I)cc3o2)cc1
InChIInChI=1S/C18H16INO/c1-20(2)16-8-3-13(4-9-16)5-10-17-11-14-6-7-15(19)12-18(14)21-17/h3-12H,1-2H3/b10-5+
InChIKeyMUVUVGAWOQPUGI-BJMVGYQFSA-N
XLogP5.27
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.24
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline (CID 44548345) is 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cc3ccc(I)cc3o2)cc1.
What is the InChIKey of 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is MUVUVGAWOQPUGI-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16INO/c1-20(2)16-8-3-13(4-9-16)5-10-17-11-14-6-7-15(19)12-18(14)21-17/h3-12H,1-2H3/b10-5+.
What are the key properties of 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 389.24 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(6-iodo-1-benzofuran-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 44548345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).