2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H33BO5 — CID 113249701

IUPAC2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COC1CCCC(OC)C1
InChIInChI=1S/C21H33BO5/c1-20(2)21(3,4)27-22(26-20)16-10-11-19(24-6)15(12-16)14-25-18-9-7-8-17(13-18)23-5/h10-12,17-18H,7-9,13-14H2,1-6H3
InChIKeyHNXKDNWGRTXFLL-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.47
Rot. Bonds6

About 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249701) has the molecular formula C21H33BO5 and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249701
Molecular FormulaC21H33BO5
Molecular Weight376.30 g/mol
Exact Mass376.24
IUPAC Name2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COC1CCCC(OC)C1
InChIInChI=1S/C21H33BO5/c1-20(2)21(3,4)27-22(26-20)16-10-11-19(24-6)15(12-16)14-25-18-9-7-8-17(13-18)23-5/h10-12,17-18H,7-9,13-14H2,1-6H3
InChIKeyHNXKDNWGRTXFLL-UHFFFAOYSA-N
XLogP3.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249704
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249685
2-[2-(cyclobutyloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663015
2-[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249705
1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine
CID 113418523
1-bromo-4-methoxy-2-[(3-methoxycyclohexyl)oxymethyl]benzene
CID 65326385
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
2-methoxy-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
CID 65339146
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300
CID 175457600
CID 175457600

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249701) is 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COC1CCCC(OC)C1.
What is the InChIKey of 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HNXKDNWGRTXFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BO5/c1-20(2)21(3,4)27-22(26-20)16-10-11-19(24-6)15(12-16)14-25-18-9-7-8-17(13-18)23-5/h10-12,17-18H,7-9,13-14H2,1-6H3.
What are the key properties of 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 376.30 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).