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

C25H28BFO4 — CID 23945700

IUPAC4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-fluorophenol
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c(F)c1)CC
InChIInChI=1S/C25H28BFO4/c1-3-19(15-20-9-11-24(28)23(27)16-20)10-12-25-22(13-14-26(29)31-25)18(2)17-30-21-7-5-4-6-8-21/h4-9,11,13,15-16,25,28-29H,2-3,10,12,14,17H2,1H3/b19-15+
InChIKeyQSFMXNVOTZVUKN-XDJHFCHBSA-N
MW422.31 g/mol
LogP5.55
Rot. Bonds9

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

4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-fluorophenol (PubChem CID 23945700) has the molecular formula C25H28BFO4 and a molecular weight of 422.31 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-fluorophenol.

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-fluorophenol
PubChem CID23945700
Molecular FormulaC25H28BFO4
Molecular Weight422.31 g/mol
Exact Mass422.21
IUPAC Name4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-fluorophenol
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c(F)c1)CC
InChIInChI=1S/C25H28BFO4/c1-3-19(15-20-9-11-24(28)23(27)16-20)10-12-25-22(13-14-26(29)31-25)18(2)17-30-21-7-5-4-6-8-21/h4-9,11,13,15-16,25,28-29H,2-3,10,12,14,17H2,1H3/b19-15+
InChIKeyQSFMXNVOTZVUKN-XDJHFCHBSA-N
XLogP5.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-fluorophenol?
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-fluorophenol (CID 23945700) is 4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-fluorophenol.
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-fluorophenol?
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-fluorophenol is C=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c(F)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-fluorophenol?
The InChIKey is QSFMXNVOTZVUKN-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H28BFO4/c1-3-19(15-20-9-11-24(28)23(27)16-20)10-12-25-22(13-14-26(29)31-25)18(2)17-30-21-7-5-4-6-8-21/h4-9,11,13,15-16,25,28-29H,2-3,10,12,14,17H2,1H3/b19-15+.
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-fluorophenol?
4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-fluorophenol has a molecular weight of 422.31 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-fluorophenol is sourced from PubChem (CID 23945700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).