[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid

C22H19BO3 — CID 175317131

IUPAC[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid
SMILESOB(O)c1occc1C1CCc2ccc3c(ccc4ccccc43)c2C1
InChIInChI=1S/C22H19BO3/c24-23(25)22-18(11-12-26-22)16-6-5-15-8-9-19-17-4-2-1-3-14(17)7-10-20(19)21(15)13-16/h1-4,7-12,16,24-25H,5-6,13H2
InChIKeyKGJFXMBJMCXXHJ-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.54
Rot. Bonds2

About [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid

[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid (PubChem CID 175317131) has the molecular formula C22H19BO3 and a molecular weight of 342.20 g/mol. Its IUPAC name is [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid.

Molecular Properties

Compound Name[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid
PubChem CID175317131
Molecular FormulaC22H19BO3
Molecular Weight342.20 g/mol
Exact Mass342.14
IUPAC Name[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid
SMILESOB(O)c1occc1C1CCc2ccc3c(ccc4ccccc43)c2C1
InChIInChI=1S/C22H19BO3/c24-23(25)22-18(11-12-26-22)16-6-5-15-8-9-19-17-4-2-1-3-14(17)7-10-20(19)21(15)13-16/h1-4,7-12,16,24-25H,5-6,13H2
InChIKeyKGJFXMBJMCXXHJ-UHFFFAOYSA-N
XLogP3.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid?
The IUPAC name of [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid (CID 175317131) is [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid.
What is the SMILES notation for [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid?
The canonical SMILES for [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid is OB(O)c1occc1C1CCc2ccc3c(ccc4ccccc43)c2C1.
What is the InChIKey of [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid?
The InChIKey is KGJFXMBJMCXXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BO3/c24-23(25)22-18(11-12-26-22)16-6-5-15-8-9-19-17-4-2-1-3-14(17)7-10-20(19)21(15)13-16/h1-4,7-12,16,24-25H,5-6,13H2.
What are the key properties of [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid?
[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid has a molecular weight of 342.20 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid is sourced from PubChem (CID 175317131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).