4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol

C26H30BIO5 — CID 23804808

IUPAC4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CC
InChIInChI=1S/C26H30BIO5/c1-4-19(14-20-15-23(28)26(29)25(16-20)31-3)10-11-24-22(12-13-27(30)33-24)18(2)17-32-21-8-6-5-7-9-21/h5-9,12,14-16,24,29-30H,2,4,10-11,13,17H2,1,3H3/b19-14+
InChIKeyBJVUXDAGVJBPMV-XMHGGMMESA-N
MW560.24 g/mol
LogP6.02
Rot. Bonds10

About 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol

4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol (PubChem CID 23804808) has the molecular formula C26H30BIO5 and a molecular weight of 560.24 g/mol. Its IUPAC name is 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol
PubChem CID23804808
Molecular FormulaC26H30BIO5
Molecular Weight560.24 g/mol
Exact Mass560.12
IUPAC Name4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CC
InChIInChI=1S/C26H30BIO5/c1-4-19(14-20-15-23(28)26(29)25(16-20)31-3)10-11-24-22(12-13-27(30)33-24)18(2)17-32-21-8-6-5-7-9-21/h5-9,12,14-16,24,29-30H,2,4,10-11,13,17H2,1,3H3/b19-14+
InChIKeyBJVUXDAGVJBPMV-XMHGGMMESA-N
XLogP6.02
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.24
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol 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-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol (CID 23804808) is 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol is C=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CC.
What is the InChIKey of 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol?
The InChIKey is BJVUXDAGVJBPMV-XMHGGMMESA-N. The full InChI is InChI=1S/C26H30BIO5/c1-4-19(14-20-15-23(28)26(29)25(16-20)31-3)10-11-24-22(12-13-27(30)33-24)18(2)17-32-21-8-6-5-7-9-21/h5-9,12,14-16,24,29-30H,2,4,10-11,13,17H2,1,3H3/b19-14+.
What are the key properties of 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol?
4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol has a molecular weight of 560.24 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 23804808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).