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

C27H32BNO6 — CID 170813583

IUPACmethyl (E)-3-[4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C27H32BNO6/c1-26(2)27(3,4)35-28(34-26)23(18-29-25(31)33-19-22-9-7-6-8-10-22)17-21-13-11-20(12-14-21)15-16-24(30)32-5/h6-17H,18-19H2,1-5H3,(H,29,31)/b16-15+,23-17?
InChIKeyKNZNEHNNMPCMHH-QHTJENDRSA-N
MW477.37 g/mol
LogP4.81
Rot. Bonds8

About 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

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 (PubChem CID 170813583) has the molecular formula C27H32BNO6 and a molecular weight of 477.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (E)-3-[4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoate
PubChem CID170813583
Molecular FormulaC27H32BNO6
Molecular Weight477.37 g/mol
Exact Mass477.23
IUPAC Namemethyl (E)-3-[4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C27H32BNO6/c1-26(2)27(3,4)35-28(34-26)23(18-29-25(31)33-19-22-9-7-6-8-10-22)17-21-13-11-20(12-14-21)15-16-24(30)32-5/h6-17H,18-19H2,1-5H3,(H,29,31)/b16-15+,23-17?
InChIKeyKNZNEHNNMPCMHH-QHTJENDRSA-N
XLogP4.81
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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-(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-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
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
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-(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-(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-(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-bromo-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813779
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/c1ccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 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?
The InChIKey is KNZNEHNNMPCMHH-QHTJENDRSA-N. The full InChI is InChI=1S/C27H32BNO6/c1-26(2)27(3,4)35-28(34-26)23(18-29-25(31)33-19-22-9-7-6-8-10-22)17-21-13-11-20(12-14-21)15-16-24(30)32-5/h6-17H,18-19H2,1-5H3,(H,29,31)/b16-15+,23-17?.
What are the key properties of 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?
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 has a molecular weight of 477.37 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170813583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).