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

C20H20BNO4 — CID 123526308

IUPAC(4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCC(c1ccccc1)N1C=C(O)OB(C=Cc2ccccc2)O/C(O)=C\1
InChIInChI=1S/C20H20BNO4/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/h2-16,23-24H,1H3/b13-12?,19-14-,20-15?
InChIKeyUJLYUMBFUHEVIK-GALHMBCCSA-N
MW349.20 g/mol
LogP4.55
Rot. Bonds4

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

(4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123526308) has the molecular formula C20H20BNO4 and a molecular weight of 349.20 g/mol. Its IUPAC name is (4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

Compound Name(4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol
PubChem CID123526308
Molecular FormulaC20H20BNO4
Molecular Weight349.20 g/mol
Exact Mass349.15
IUPAC Name(4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCC(c1ccccc1)N1C=C(O)OB(C=Cc2ccccc2)O/C(O)=C\1
InChIInChI=1S/C20H20BNO4/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/h2-16,23-24H,1H3/b13-12?,19-14-,20-15?
InChIKeyUJLYUMBFUHEVIK-GALHMBCCSA-N
XLogP4.55
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(4-[1-(1-Piperidinyl)Ethyl]Phenyl)Boronic Acid
CID 45791104
Benzhydryl-trimethylammonium hydroxide
CID 87510779
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-methylamino]-2-phenylethene-1,1-diol
CID 141516962
2-[[(E)-3-(2-fluorophenyl)prop-2-enyl]-methylamino]-2-phenylethene-1,1-diol
CID 141516970
(1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 146170285
2-Fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol
CID 10469151
[3-[[1-(2-Fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
CID 62984688
[2-[[1-(2-Fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
CID 62984689
[4-[[1-(2-Fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
CID 62984863
[3-Fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65487842
[5-Fluoro-2-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488035
[2-Fluoro-5-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488224

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The IUPAC name of (4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol (CID 123526308) is (4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol.
What is the SMILES notation for (4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The canonical SMILES for (4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-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)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The InChIKey is UJLYUMBFUHEVIK-GALHMBCCSA-N. The full InChI is InChI=1S/C20H20BNO4/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/h2-16,23-24H,1H3/b13-12?,19-14-,20-15?.
What are the key properties of (4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol?
(4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 349.20 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123526308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).