[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate

C26H32BClFNO6 — CID 156855870

IUPAC[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1(c2ccccc2)Oc2cc(F)c(Cl)c(B3OC(C)(C)C(C)(C)O3)c2C1O
InChIInChI=1S/C26H32BClFNO6/c1-23(2,3)30-22(32)33-14-26(15-11-9-8-10-12-15)21(31)18-17(34-26)13-16(29)20(28)19(18)27-35-24(4,5)25(6,7)36-27/h8-13,21,31H,14H2,1-7H3,(H,30,32)
InChIKeyCSTMVXNXJQGIGE-UHFFFAOYSA-N
MW519.81 g/mol
LogP4.62
Rot. Bonds4

About [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate

[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (PubChem CID 156855870) has the molecular formula C26H32BClFNO6 and a molecular weight of 519.81 g/mol. Its IUPAC name is [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
PubChem CID156855870
Molecular FormulaC26H32BClFNO6
Molecular Weight519.81 g/mol
Exact Mass519.20
IUPAC Name[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1(c2ccccc2)Oc2cc(F)c(Cl)c(B3OC(C)(C)C(C)(C)O3)c2C1O
InChIInChI=1S/C26H32BClFNO6/c1-23(2,3)30-22(32)33-14-26(15-11-9-8-10-12-15)21(31)18-17(34-26)13-16(29)20(28)19(18)27-35-24(4,5)25(6,7)36-27/h8-13,21,31H,14H2,1-7H3,(H,30,32)
InChIKeyCSTMVXNXJQGIGE-UHFFFAOYSA-N
XLogP4.62
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.81
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate with MolForge

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Related Compounds

[5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 156856181
tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156856069
[3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
CID 140840545
[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749148
tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156855729
(2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol
CID 157078869
tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 174090096
tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
CID 156856056
2-chloro-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 131743502
(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156856415
[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749047
tert-butyl N-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 158181296

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (CID 156855870) is [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1(c2ccccc2)Oc2cc(F)c(Cl)c(B3OC(C)(C)C(C)(C)O3)c2C1O.
What is the InChIKey of [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is CSTMVXNXJQGIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BClFNO6/c1-23(2,3)30-22(32)33-14-26(15-11-9-8-10-12-15)21(31)18-17(34-26)13-16(29)20(28)19(18)27-35-24(4,5)25(6,7)36-27/h8-13,21,31H,14H2,1-7H3,(H,30,32).
What are the key properties of [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 519.81 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 156855870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).