benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate

C27H35BO5 — CID 166439775

IUPACbenzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate
SMILESCc1oc(/C(=C/C2CCCCC2)B2OC(C)(C)C(C)(C)O2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C27H35BO5/c1-19-22(25(29)30-18-21-14-10-7-11-15-21)17-24(31-19)23(16-20-12-8-6-9-13-20)28-32-26(2,3)27(4,5)33-28/h7,10-11,14-17,20H,6,8-9,12-13,18H2,1-5H3/b23-16-
InChIKeyYGWQSADTRHLKCS-KQWNVCNZSA-N
MW450.38 g/mol
LogP6.54
Rot. Bonds6

About benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate

benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate (PubChem CID 166439775) has the molecular formula C27H35BO5 and a molecular weight of 450.38 g/mol. Its IUPAC name is benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate
PubChem CID166439775
Molecular FormulaC27H35BO5
Molecular Weight450.38 g/mol
Exact Mass450.26
IUPAC Namebenzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate
SMILESCc1oc(/C(=C/C2CCCCC2)B2OC(C)(C)C(C)(C)O2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C27H35BO5/c1-19-22(25(29)30-18-21-14-10-7-11-15-21)17-24(31-19)23(16-20-12-8-6-9-13-20)28-32-26(2,3)27(4,5)33-28/h7,10-11,14-17,20H,6,8-9,12-13,18H2,1-5H3/b23-16-
InChIKeyYGWQSADTRHLKCS-KQWNVCNZSA-N
XLogP6.54
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate?
The IUPAC name of benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate (CID 166439775) is benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate is Cc1oc(/C(=C/C2CCCCC2)B2OC(C)(C)C(C)(C)O2)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate?
The InChIKey is YGWQSADTRHLKCS-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H35BO5/c1-19-22(25(29)30-18-21-14-10-7-11-15-21)17-24(31-19)23(16-20-12-8-6-9-13-20)28-32-26(2,3)27(4,5)33-28/h7,10-11,14-17,20H,6,8-9,12-13,18H2,1-5H3/b23-16-.
What are the key properties of benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate?
benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate has a molecular weight of 450.38 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 166439775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).