6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C20H28BNO5 — CID 125499694

IUPAC6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCOc1ccc(CO[C@H]2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C#N
InChIInChI=1S/C20H28BNO5/c1-19(2)20(3,4)27-21(26-19)18-14(9-10-16(23-5)15(18)12-22)13-25-17-8-6-7-11-24-17/h9-10,17H,6-8,11,13H2,1-5H3/t17-/m0/s1
InChIKeyAPFGNUVXHBJZIV-KRWDZBQOSA-N
MW373.26 g/mol
LogP2.91
Rot. Bonds5

About 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 125499694) has the molecular formula C20H28BNO5 and a molecular weight of 373.26 g/mol. Its IUPAC name is 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID125499694
Molecular FormulaC20H28BNO5
Molecular Weight373.26 g/mol
Exact Mass373.21
IUPAC Name6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCOc1ccc(CO[C@H]2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C#N
InChIInChI=1S/C20H28BNO5/c1-19(2)20(3,4)27-21(26-19)18-14(9-10-16(23-5)15(18)12-22)13-25-17-8-6-7-11-24-17/h9-10,17H,6-8,11,13H2,1-5H3/t17-/m0/s1
InChIKeyAPFGNUVXHBJZIV-KRWDZBQOSA-N
XLogP2.91
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane
CID 140883189
1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 151692200
[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol
CID 154032516
3-(oxan-2-yloxymethyl)thiophene-2-carbonitrile
CID 148635999
3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515301
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 152639317
N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 170600981
2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane
CID 24965213
2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine
CID 155776024
2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249701

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 125499694) is 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is COc1ccc(CO[C@H]2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C#N.
What is the InChIKey of 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is APFGNUVXHBJZIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28BNO5/c1-19(2)20(3,4)27-21(26-19)18-14(9-10-16(23-5)15(18)12-22)13-25-17-8-6-7-11-24-17/h9-10,17H,6-8,11,13H2,1-5H3/t17-/m0/s1.
What are the key properties of 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 373.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 125499694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).