4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane

C24H31BO3 — CID 123310060

IUPAC4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane
SMILESC=CCC(C)Oc1ccc(C)cc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C24H31BO3/c1-8-10-18(3)26-22-14-13-17(2)15-21(22)19-11-9-12-20(16-19)25-27-23(4,5)24(6,7)28-25/h8-9,11-16,18H,1,10H2,2-7H3
InChIKeyFOYDUZBHRQBPJG-UHFFFAOYSA-N
MW378.32 g/mol
LogP5.30
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 123310060) has the molecular formula C24H31BO3 and a molecular weight of 378.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane
PubChem CID123310060
Molecular FormulaC24H31BO3
Molecular Weight378.32 g/mol
Exact Mass378.24
IUPAC Name4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane
SMILESC=CCC(C)Oc1ccc(C)cc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C24H31BO3/c1-8-10-18(3)26-22-14-13-17(2)15-21(22)19-11-9-12-20(16-19)25-27-23(4,5)24(6,7)28-25/h8-9,11-16,18H,1,10H2,2-7H3
InChIKeyFOYDUZBHRQBPJG-UHFFFAOYSA-N
XLogP5.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.32
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane with MolForge

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

Launch Full Analysis

Related Compounds

2-(((1,1'-Biphenyl)-2-yloxy)methyl)oxirane
CID 97875
Oxirane, 2-((4-(1-methyl-1-phenylethyl)phenoxy)methyl)-
CID 62186
LG190178
CID 15521397
(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
CID 24936209
Oxirane, 2,2'-(methylenebis((2,6-dimethyl-4,1-phenylene)oxymethylene))bis-
CID 14123349
Benzene, 1,1'-(1-methylethylidene)bis(4-(2-propen-1-yloxy)-
CID 77333
Magreth-16a
CID 54592209
Magreth-17a
CID 54592211
Magreth-17b
CID 54592212
Magreth-18a
CID 54592213
Conocarpan
CID 10999992
2,2'-((3,3',5,5'-Tetramethyl-(1,1'-biphenyl)-4,4'-diyl)-bis(oxymethylene))-bis-oxirane
CID 10970275

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane (CID 123310060) is 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane is C=CCC(C)Oc1ccc(C)cc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is FOYDUZBHRQBPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BO3/c1-8-10-18(3)26-22-14-13-17(2)15-21(22)19-11-9-12-20(16-19)25-27-23(4,5)24(6,7)28-25/h8-9,11-16,18H,1,10H2,2-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 378.32 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123310060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).