1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole

C16H19BN2O3 — CID 67814360

IUPAC1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole
SMILESC=C1OB(c2ccc(-n3cnc(C)c3)c(OC)c2)OC1(C)C
InChIInChI=1S/C16H19BN2O3/c1-11-9-19(10-18-11)14-7-6-13(8-15(14)20-5)17-21-12(2)16(3,4)22-17/h6-10H,2H2,1,3-5H3
InChIKeyVPYCGKYKIBNHGZ-UHFFFAOYSA-N
MW298.15 g/mol
LogP2.22
Rot. Bonds3

About 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole

1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole (PubChem CID 67814360) has the molecular formula C16H19BN2O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole.

Molecular Properties

Compound Name1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole
PubChem CID67814360
Molecular FormulaC16H19BN2O3
Molecular Weight298.15 g/mol
Exact Mass298.15
IUPAC Name1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole
SMILESC=C1OB(c2ccc(-n3cnc(C)c3)c(OC)c2)OC1(C)C
InChIInChI=1S/C16H19BN2O3/c1-11-9-19(10-18-11)14-7-6-13(8-15(14)20-5)17-21-12(2)16(3,4)22-17/h6-10H,2H2,1,3-5H3
InChIKeyVPYCGKYKIBNHGZ-UHFFFAOYSA-N
XLogP2.22
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole?
The IUPAC name of 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole (CID 67814360) is 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole.
What is the SMILES notation for 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole?
The canonical SMILES for 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole is C=C1OB(c2ccc(-n3cnc(C)c3)c(OC)c2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole?
The InChIKey is VPYCGKYKIBNHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O3/c1-11-9-19(10-18-11)14-7-6-13(8-15(14)20-5)17-21-12(2)16(3,4)22-17/h6-10H,2H2,1,3-5H3.
What are the key properties of 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole?
1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole has a molecular weight of 298.15 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole is sourced from PubChem (CID 67814360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).