[(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate

C26H29BCl2O6 — CID 102231865

IUPAC[(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate
SMILESCC1(C)OB(/C(=C/CCOC(=O)c2ccc(Cl)cc2)CCOC(=O)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C26H29BCl2O6/c1-25(2)26(3,4)35-27(34-25)20(15-17-33-24(31)19-9-13-22(29)14-10-19)6-5-16-32-23(30)18-7-11-21(28)12-8-18/h6-14H,5,15-17H2,1-4H3/b20-6+
InChIKeyLVLJHKVPKSVARY-CGOBSMCZSA-N
MW519.23 g/mol
LogP6.35
Rot. Bonds9

About [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate

[(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate (PubChem CID 102231865) has the molecular formula C26H29BCl2O6 and a molecular weight of 519.23 g/mol. Its IUPAC name is [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate
PubChem CID102231865
Molecular FormulaC26H29BCl2O6
Molecular Weight519.23 g/mol
Exact Mass518.14
IUPAC Name[(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate
SMILESCC1(C)OB(/C(=C/CCOC(=O)c2ccc(Cl)cc2)CCOC(=O)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C26H29BCl2O6/c1-25(2)26(3,4)35-27(34-25)20(15-17-33-24(31)19-9-13-22(29)14-10-19)6-5-16-32-23(30)18-7-11-21(28)12-8-18/h6-14H,5,15-17H2,1-4H3/b20-6+
InChIKeyLVLJHKVPKSVARY-CGOBSMCZSA-N
XLogP6.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.23
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
CID 138965693
[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
CID 154585613
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
ethyl 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170815466
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
CID 122394187
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
hex-5-ynyl 4-chlorobenzoate
CID 154718815
[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate
CID 102243525
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate
CID 11384778

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate?
The IUPAC name of [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate (CID 102231865) is [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate.
What is the SMILES notation for [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate?
The canonical SMILES for [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate is CC1(C)OB(/C(=C/CCOC(=O)c2ccc(Cl)cc2)CCOC(=O)c2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate?
The InChIKey is LVLJHKVPKSVARY-CGOBSMCZSA-N. The full InChI is InChI=1S/C26H29BCl2O6/c1-25(2)26(3,4)35-27(34-25)20(15-17-33-24(31)19-9-13-22(29)14-10-19)6-5-16-32-23(30)18-7-11-21(28)12-8-18/h6-14H,5,15-17H2,1-4H3/b20-6+.
What are the key properties of [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate?
[(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate has a molecular weight of 519.23 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate is sourced from PubChem (CID 102231865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).