4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane

C22H27BO3 — CID 145400461

IUPAC4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane
SMILESCc1ccc(C2CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3O2)cc1
InChIInChI=1S/C22H27BO3/c1-15-6-8-16(9-7-15)19-12-10-17-14-18(11-13-20(17)24-19)23-25-21(2,3)22(4,5)26-23/h6-9,11,13-14,19H,10,12H2,1-5H3
InChIKeyXOPVGPDQLABLJA-UHFFFAOYSA-N
MW350.27 g/mol
LogP4.36
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane (PubChem CID 145400461) has the molecular formula C22H27BO3 and a molecular weight of 350.27 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane
PubChem CID145400461
Molecular FormulaC22H27BO3
Molecular Weight350.27 g/mol
Exact Mass350.21
IUPAC Name4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane
SMILESCc1ccc(C2CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3O2)cc1
InChIInChI=1S/C22H27BO3/c1-15-6-8-16(9-7-15)19-12-10-17-14-18(11-13-20(17)24-19)23-25-21(2,3)22(4,5)26-23/h6-9,11,13-14,19H,10,12H2,1-5H3
InChIKeyXOPVGPDQLABLJA-UHFFFAOYSA-N
XLogP4.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 54.36
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

4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane
CID 123950237
2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid
CID 175399838
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 142473007
2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89451326
2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-6-amine
CID 117046583
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639
6-chloro-2-phenyl-3,4-dihydro-2H-chromene
CID 13250352
(2S)-2-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-chromen-6-ol
CID 129388939
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
CID 163431585
CID 163431585

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane (CID 145400461) is 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane is Cc1ccc(C2CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane?
The InChIKey is XOPVGPDQLABLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BO3/c1-15-6-8-16(9-7-15)19-12-10-17-14-18(11-13-20(17)24-19)23-25-21(2,3)22(4,5)26-23/h6-9,11,13-14,19H,10,12H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane has a molecular weight of 350.27 g/mol, XLogP of 4.36, 2 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-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 145400461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).