5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane

C17H25BO4 — CID 139617313

IUPAC5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane
SMILESCOC1CCC(c2ccc(B3OCC(OC)CO3)cc2)CC1
InChIInChI=1S/C17H25BO4/c1-19-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18-21-11-17(20-2)12-22-18/h3-4,7-8,14,16-17H,5-6,9-12H2,1-2H3
InChIKeyZNGKKDKISUMJEH-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.12
Rot. Bonds4

About 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane

5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane (PubChem CID 139617313) has the molecular formula C17H25BO4 and a molecular weight of 304.20 g/mol. Its IUPAC name is 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane
PubChem CID139617313
Molecular FormulaC17H25BO4
Molecular Weight304.20 g/mol
Exact Mass304.18
IUPAC Name5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane
SMILESCOC1CCC(c2ccc(B3OCC(OC)CO3)cc2)CC1
InChIInChI=1S/C17H25BO4/c1-19-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18-21-11-17(20-2)12-22-18/h3-4,7-8,14,16-17H,5-6,9-12H2,1-2H3
InChIKeyZNGKKDKISUMJEH-UHFFFAOYSA-N
XLogP2.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-methoxycyclohexyl)phenyl]ethyl]-5-methyloxane
CID 143210105
1,2-difluoro-4-(4-methoxycyclohexyl)benzene
CID 144809444
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane
CID 139609158
2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane
CID 14527853
1,3-difluoro-5-(4-methoxycyclohexyl)benzene
CID 174716619
methyl 4-(4-methoxycyclohexyl)-2-methylbenzoate
CID 67159282
2-fluoro-1-methoxy-4-[4-(4-methoxycyclohexyl)phenyl]benzene
CID 144809360
5-[4-[2-(4-methoxycyclohexyl)ethyl]phenyl]-2-propyloxane
CID 58620495
4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile
CID 14527861
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
1-(difluoromethoxy)-2-fluoro-4-[4-(4-methoxycyclohexyl)phenyl]benzene
CID 144809434
1-(4-cyclopropylphenyl)ethane-1,1-diol
CID 91219710

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane?
The IUPAC name of 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane (CID 139617313) is 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane is COC1CCC(c2ccc(B3OCC(OC)CO3)cc2)CC1.
What is the InChIKey of 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane?
The InChIKey is ZNGKKDKISUMJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4/c1-19-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18-21-11-17(20-2)12-22-18/h3-4,7-8,14,16-17H,5-6,9-12H2,1-2H3.
What are the key properties of 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane?
5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane has a molecular weight of 304.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 139617313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).