6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene

C17H13BF2O2 — CID 90459510

IUPAC6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene
SMILESOB1OC2(CC2)C(c2ccccc2)=C1c1cc(F)ccc1F
InChIInChI=1S/C17H13BF2O2/c19-12-6-7-14(20)13(10-12)16-15(11-4-2-1-3-5-11)17(8-9-17)22-18(16)21/h1-7,10,21H,8-9H2
InChIKeyRSPQXZQUAGTQQI-UHFFFAOYSA-N
MW298.10 g/mol
LogP3.46
Rot. Bonds2

About 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene

6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene (PubChem CID 90459510) has the molecular formula C17H13BF2O2 and a molecular weight of 298.10 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene
PubChem CID90459510
Molecular FormulaC17H13BF2O2
Molecular Weight298.10 g/mol
Exact Mass298.10
IUPAC Name6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene
SMILESOB1OC2(CC2)C(c2ccccc2)=C1c1cc(F)ccc1F
InChIInChI=1S/C17H13BF2O2/c19-12-6-7-14(20)13(10-12)16-15(11-4-2-1-3-5-11)17(8-9-17)22-18(16)21/h1-7,10,21H,8-9H2
InChIKeyRSPQXZQUAGTQQI-UHFFFAOYSA-N
XLogP3.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene?
The IUPAC name of 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene (CID 90459510) is 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene.
What is the SMILES notation for 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene?
The canonical SMILES for 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene is OB1OC2(CC2)C(c2ccccc2)=C1c1cc(F)ccc1F.
What is the InChIKey of 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene?
The InChIKey is RSPQXZQUAGTQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BF2O2/c19-12-6-7-14(20)13(10-12)16-15(11-4-2-1-3-5-11)17(8-9-17)22-18(16)21/h1-7,10,21H,8-9H2.
What are the key properties of 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene?
6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene has a molecular weight of 298.10 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene is sourced from PubChem (CID 90459510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).