4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol

C23H31BO3 — CID 59416712

IUPAC4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol
SMILESCC(C)C(C)(c1ccc(O)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H31BO3/c1-16(2)23(7,18-10-14-20(25)15-11-18)17-8-12-19(13-9-17)24-26-21(3,4)22(5,6)27-24/h8-16,25H,1-7H3
InChIKeyRRRAXIVAWSRTGM-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.65
Rot. Bonds4

About 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol

4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol (PubChem CID 59416712) has the molecular formula C23H31BO3 and a molecular weight of 366.31 g/mol. Its IUPAC name is 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol.

Molecular Properties

Compound Name4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol
PubChem CID59416712
Molecular FormulaC23H31BO3
Molecular Weight366.31 g/mol
Exact Mass366.24
IUPAC Name4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol
SMILESCC(C)C(C)(c1ccc(O)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H31BO3/c1-16(2)23(7,18-10-14-20(25)15-11-18)17-8-12-19(13-9-17)24-26-21(3,4)22(5,6)27-24/h8-16,25H,1-7H3
InChIKeyRRRAXIVAWSRTGM-UHFFFAOYSA-N
XLogP4.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162386659
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
CID 68736833
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
4-[2-(4-hydroxyphenyl)-3-methylbutan-2-yl]phenol;4-[2-(4-hydroxyphenyl)pentan-2-yl]phenol
CID 159320188
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
4,4,5,5-tetramethyl-2-[4-(2-methylprop-1-enyl)phenyl]-1,3,2-dioxaborolane
CID 58150672
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-(4-tert-butylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140838563
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenol
CID 162354292
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol?
The IUPAC name of 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol (CID 59416712) is 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol.
What is the SMILES notation for 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol?
The canonical SMILES for 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol is CC(C)C(C)(c1ccc(O)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol?
The InChIKey is RRRAXIVAWSRTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BO3/c1-16(2)23(7,18-10-14-20(25)15-11-18)17-8-12-19(13-9-17)24-26-21(3,4)22(5,6)27-24/h8-16,25H,1-7H3.
What are the key properties of 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol?
4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol has a molecular weight of 366.31 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol is sourced from PubChem (CID 59416712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).