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

C25H28BClO4 — CID 23973790

IUPAC3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1Cl)CC
InChIInChI=1S/C25H28BClO4/c1-3-19(15-20-10-11-21(28)16-24(20)27)9-12-25-23(13-14-26(29)31-25)18(2)17-30-22-7-5-4-6-8-22/h4-8,10-11,13,15-16,25,28-29H,2-3,9,12,14,17H2,1H3/b19-15+
InChIKeyZPCBOECZDHFXNL-XDJHFCHBSA-N
MW438.76 g/mol
LogP6.06
Rot. Bonds9

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

3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol (PubChem CID 23973790) has the molecular formula C25H28BClO4 and a molecular weight of 438.76 g/mol. Its IUPAC name is 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol.

Molecular Properties

Compound Name3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol
PubChem CID23973790
Molecular FormulaC25H28BClO4
Molecular Weight438.76 g/mol
Exact Mass438.18
IUPAC Name3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1Cl)CC
InChIInChI=1S/C25H28BClO4/c1-3-19(15-20-10-11-21(28)16-24(20)27)9-12-25-23(13-14-26(29)31-25)18(2)17-30-22-7-5-4-6-8-22/h4-8,10-11,13,15-16,25,28-29H,2-3,9,12,14,17H2,1H3/b19-15+
InChIKeyZPCBOECZDHFXNL-XDJHFCHBSA-N
XLogP6.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol 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 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol?
The IUPAC name of 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol (CID 23973790) is 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol.
What is the SMILES notation for 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol?
The canonical SMILES for 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol is C=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1Cl)CC.
What is the InChIKey of 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol?
The InChIKey is ZPCBOECZDHFXNL-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H28BClO4/c1-3-19(15-20-10-11-21(28)16-24(20)27)9-12-25-23(13-14-26(29)31-25)18(2)17-30-22-7-5-4-6-8-22/h4-8,10-11,13,15-16,25,28-29H,2-3,9,12,14,17H2,1H3/b19-15+.
What are the key properties of 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol?
3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol has a molecular weight of 438.76 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol is sourced from PubChem (CID 23973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).