benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C25H28BNO5 — CID 170812982

IUPACbenzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3occc3c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C25H28BNO5/c1-24(2)25(3,4)32-26(31-24)21(15-19-10-11-22-20(14-19)12-13-29-22)16-27-23(28)30-17-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3,(H,27,28)
InChIKeySEGZVMYEODRDOK-UHFFFAOYSA-N
MW433.31 g/mol
LogP5.37
Rot. Bonds6

About benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812982) has the molecular formula C25H28BNO5 and a molecular weight of 433.31 g/mol. Its IUPAC name is benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812982
Molecular FormulaC25H28BNO5
Molecular Weight433.31 g/mol
Exact Mass433.21
IUPAC Namebenzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3occc3c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C25H28BNO5/c1-24(2)25(3,4)32-26(31-24)21(15-19-10-11-22-20(14-19)12-13-29-22)16-27-23(28)30-17-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3,(H,27,28)
InChIKeySEGZVMYEODRDOK-UHFFFAOYSA-N
XLogP5.37
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
benzyl N-[3-(1H-indol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813001
benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813060
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729
benzyl N-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813494
5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 170813556
benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813493
benzyl N-[3-(3-bromo-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813779
benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812782
benzyl N-[3-(3-fluoro-4-hydrazinylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812805

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812982) is benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc3occc3c2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is SEGZVMYEODRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BNO5/c1-24(2)25(3,4)32-26(31-24)21(15-19-10-11-22-20(14-19)12-13-29-22)16-27-23(28)30-17-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3,(H,27,28).
What are the key properties of benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 433.31 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).