[1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate

C20H28BF2NO5 — CID 175071163

IUPAC[1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate
SMILESCC(C)=CC(C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F)OC(N)=O
InChIInChI=1S/C20H28BF2NO5/c1-12(2)10-20(7,27-17(24)25)11-26-14-9-8-13(15(22)16(14)23)21-28-18(3,4)19(5,6)29-21/h8-10H,11H2,1-7H3,(H2,24,25)
InChIKeyIKCDLYIORRIURE-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.46
Rot. Bonds6

About [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate

[1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate (PubChem CID 175071163) has the molecular formula C20H28BF2NO5 and a molecular weight of 411.25 g/mol. Its IUPAC name is [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate
PubChem CID175071163
Molecular FormulaC20H28BF2NO5
Molecular Weight411.25 g/mol
Exact Mass411.20
IUPAC Name[1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate
SMILESCC(C)=CC(C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F)OC(N)=O
InChIInChI=1S/C20H28BF2NO5/c1-12(2)10-20(7,27-17(24)25)11-26-14-9-8-13(15(22)16(14)23)21-28-18(3,4)19(5,6)29-21/h8-10H,11H2,1-7H3,(H2,24,25)
InChIKeyIKCDLYIORRIURE-UHFFFAOYSA-N
XLogP3.46
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 150029218
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 142472604
[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl carbamate
CID 175348073
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 164648968
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753077
2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 156778711
2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164885750

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate?
The IUPAC name of [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate (CID 175071163) is [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate.
What is the SMILES notation for [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate?
The canonical SMILES for [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate is CC(C)=CC(C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F)OC(N)=O.
What is the InChIKey of [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate?
The InChIKey is IKCDLYIORRIURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BF2NO5/c1-12(2)10-20(7,27-17(24)25)11-26-14-9-8-13(15(22)16(14)23)21-28-18(3,4)19(5,6)29-21/h8-10H,11H2,1-7H3,(H2,24,25).
What are the key properties of [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate?
[1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate has a molecular weight of 411.25 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpent-3-en-2-yl] carbamate is sourced from PubChem (CID 175071163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).