4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane

C23H31BO3 — CID 123913213

IUPAC4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C23H31BO3/c1-16(2)19-10-8-18(9-11-19)15-25-21-13-12-20(14-17(21)3)24-26-22(4,5)23(6,7)27-24/h8-14,16H,15H2,1-7H3
InChIKeyIRFDPQLHNLMEED-UHFFFAOYSA-N
MW366.31 g/mol
LogP5.00
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 123913213) has the molecular formula C23H31BO3 and a molecular weight of 366.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID123913213
Molecular FormulaC23H31BO3
Molecular Weight366.31 g/mol
Exact Mass366.24
IUPAC Name4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C23H31BO3/c1-16(2)19-10-8-18(9-11-19)15-25-21-13-12-20(14-17(21)3)24-26-22(4,5)23(6,7)27-24/h8-14,16H,15H2,1-7H3
InChIKeyIRFDPQLHNLMEED-UHFFFAOYSA-N
XLogP5.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123347336
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
[4-[(2-methyl-4-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 169301996
[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
CID 63549727
2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772488
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
CID 88948955
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane (CID 123913213) is 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(C(C)C)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is IRFDPQLHNLMEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BO3/c1-16(2)19-10-8-18(9-11-19)15-25-21-13-12-20(14-17(21)3)24-26-22(4,5)23(6,7)27-24/h8-14,16H,15H2,1-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 366.31 g/mol, XLogP of 5.00, 5 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-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123913213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).