(4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol

C20H26BNO4 — CID 123650392

IUPAC(4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCC(C1CCCCC1)N1C=C(O)OB(C=Cc2ccccc2)O/C(O)=C\1
InChIInChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-16,18,23-24H,3,6-7,10-11H2,1H3/b13-12?,19-14-,20-15?
InChIKeyPKXHKRWMHWZDDI-GALHMBCCSA-N
MW355.24 g/mol
LogP4.76
Rot. Bonds4

About (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol

(4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123650392) has the molecular formula C20H26BNO4 and a molecular weight of 355.24 g/mol. Its IUPAC name is (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

Compound Name(4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
PubChem CID123650392
Molecular FormulaC20H26BNO4
Molecular Weight355.24 g/mol
Exact Mass355.20
IUPAC Name(4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCC(C1CCCCC1)N1C=C(O)OB(C=Cc2ccccc2)O/C(O)=C\1
InChIInChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-16,18,23-24H,3,6-7,10-11H2,1H3/b13-12?,19-14-,20-15?
InChIKeyPKXHKRWMHWZDDI-GALHMBCCSA-N
XLogP4.76
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol with MolForge

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Related Compounds

(4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol
CID 123526308
(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol
CID 123839409
(4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
CID 123970903
(4Z)-2-(2-but-3-enylphenyl)-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 124018516
2-(4-Ethenylphenyl)-6-methyl-2,6-dihydro-1,3,6,2-dioxazaborocine-4,8-diol
CID 176445835
6-Methyl-2-(4-methylphenyl)-2,6-dihydro-1,3,6,2-dioxazaborocine-4,8-diol
CID 178255601

Frequently Asked Questions

What is the IUPAC name of (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The IUPAC name of (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol (CID 123650392) is (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol.
What is the SMILES notation for (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The canonical SMILES for (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol is CC(C1CCCCC1)N1C=C(O)OB(C=Cc2ccccc2)O/C(O)=C\1.
What is the InChIKey of (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The InChIKey is PKXHKRWMHWZDDI-GALHMBCCSA-N. The full InChI is InChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-16,18,23-24H,3,6-7,10-11H2,1H3/b13-12?,19-14-,20-15?.
What are the key properties of (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol?
(4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 355.24 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123650392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).