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

C24H31BO4 — CID 89188457

IUPAC4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol
SMILESC=C1OB(c2ccc(C(CC)(CC)c3ccc(O)c(C)c3)cc2OC)OC1(C)C
InChIInChI=1S/C24H31BO4/c1-8-24(9-2,18-11-13-21(26)16(3)14-18)19-10-12-20(22(15-19)27-7)25-28-17(4)23(5,6)29-25/h10-15,26H,4,8-9H2,1-3,5-7H3
InChIKeyVQIIBMHILKJXQS-UHFFFAOYSA-N
MW394.32 g/mol
LogP4.85
Rot. Bonds6

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

4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol (PubChem CID 89188457) has the molecular formula C24H31BO4 and a molecular weight of 394.32 g/mol. Its IUPAC name is 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol
PubChem CID89188457
Molecular FormulaC24H31BO4
Molecular Weight394.32 g/mol
Exact Mass394.23
IUPAC Name4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol
SMILESC=C1OB(c2ccc(C(CC)(CC)c3ccc(O)c(C)c3)cc2OC)OC1(C)C
InChIInChI=1S/C24H31BO4/c1-8-24(9-2,18-11-13-21(26)16(3)14-18)19-10-12-20(22(15-19)27-7)25-28-17(4)23(5,6)29-25/h10-15,26H,4,8-9H2,1-3,5-7H3
InChIKeyVQIIBMHILKJXQS-UHFFFAOYSA-N
XLogP4.85
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol?
The IUPAC name of 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol (CID 89188457) is 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol?
The canonical SMILES for 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol is C=C1OB(c2ccc(C(CC)(CC)c3ccc(O)c(C)c3)cc2OC)OC1(C)C.
What is the InChIKey of 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol?
The InChIKey is VQIIBMHILKJXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BO4/c1-8-24(9-2,18-11-13-21(26)16(3)14-18)19-10-12-20(22(15-19)27-7)25-28-17(4)23(5,6)29-25/h10-15,26H,4,8-9H2,1-3,5-7H3.
What are the key properties of 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol?
4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol has a molecular weight of 394.32 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methoxyphenyl]pentan-3-yl]-2-methylphenol is sourced from PubChem (CID 89188457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).