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

C26H34BNO6 — CID 170813355

IUPACbenzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOCCOc1ccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C26H34BNO6/c1-25(2)26(3,4)34-27(33-25)22(17-20-11-13-23(14-12-20)31-16-15-30-5)18-28-24(29)32-19-21-9-7-6-8-10-21/h6-14,17H,15-16,18-19H2,1-5H3,(H,28,29)
InChIKeyNODBQCFGCAZNOY-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.65
Rot. Bonds10

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

benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813355) has the molecular formula C26H34BNO6 and a molecular weight of 467.37 g/mol. Its IUPAC name is benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813355
Molecular FormulaC26H34BNO6
Molecular Weight467.37 g/mol
Exact Mass467.25
IUPAC Namebenzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOCCOc1ccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C26H34BNO6/c1-25(2)26(3,4)34-27(33-25)22(17-20-11-13-23(14-12-20)31-16-15-30-5)18-28-24(29)32-19-21-9-7-6-8-10-21/h6-14,17H,15-16,18-19H2,1-5H3,(H,28,29)
InChIKeyNODBQCFGCAZNOY-UHFFFAOYSA-N
XLogP4.65
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoate
CID 170813583
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-(6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812314
benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812453
benzyl N-[3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812777
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-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812721
benzyl N-[3-(3-fluoro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812722
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-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813128
benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813675
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813355) is benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-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-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COCCOc1ccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is NODBQCFGCAZNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BNO6/c1-25(2)26(3,4)34-27(33-25)22(17-20-11-13-23(14-12-20)31-16-15-30-5)18-28-24(29)32-19-21-9-7-6-8-10-21/h6-14,17H,15-16,18-19H2,1-5H3,(H,28,29).
What are the key properties of benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 467.37 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).