tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate

C36H49BN2O6 — CID 157315570

IUPACtert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCCC(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C36H49BN2O6/c1-9-29(37-44-35(5,6)36(7,8)45-37)33(25-15-18-28(19-16-25)41-22-12-14-32(40)43-34(2,3)4)26-17-20-30-27(23-26)24-38-39(30)31-13-10-11-21-42-31/h15-20,23-24,31H,9-14,21-22H2,1-8H3/b33-29+
InChIKeyRODJHDSEKLAWLH-XPXRSFDGSA-N
MW616.61 g/mol
LogP8.08
Rot. Bonds10

About tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate

tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate (PubChem CID 157315570) has the molecular formula C36H49BN2O6 and a molecular weight of 616.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate
PubChem CID157315570
Molecular FormulaC36H49BN2O6
Molecular Weight616.61 g/mol
Exact Mass616.37
IUPAC Nametert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCCC(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C36H49BN2O6/c1-9-29(37-44-35(5,6)36(7,8)45-37)33(25-15-18-28(19-16-25)41-22-12-14-32(40)43-34(2,3)4)26-17-20-30-27(23-26)24-38-39(30)31-13-10-11-21-42-31/h15-20,23-24,31H,9-14,21-22H2,1-8H3/b33-29+
InChIKeyRODJHDSEKLAWLH-XPXRSFDGSA-N
XLogP8.08
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid
CID 159116942
tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate
CID 158265946
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;5-but-1-ynyl-1-(oxan-2-yl)indazole
CID 161372145
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate
CID 158163994
2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 145199877
3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66801415
5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole
CID 165137431
ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
CID 77191670
5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole
CID 140874193
tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 175122134
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
CID 129013595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate?
The IUPAC name of tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate (CID 157315570) is tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate?
The canonical SMILES for tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate is CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCCC(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate?
The InChIKey is RODJHDSEKLAWLH-XPXRSFDGSA-N. The full InChI is InChI=1S/C36H49BN2O6/c1-9-29(37-44-35(5,6)36(7,8)45-37)33(25-15-18-28(19-16-25)41-22-12-14-32(40)43-34(2,3)4)26-17-20-30-27(23-26)24-38-39(30)31-13-10-11-21-42-31/h15-20,23-24,31H,9-14,21-22H2,1-8H3/b33-29+.
What are the key properties of tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate?
tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate has a molecular weight of 616.61 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate is sourced from PubChem (CID 157315570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).