2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole

C20H26BNO — CID 166020341

IUPAC2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole
SMILESCc1cccc2c1N(C)B(c1c(C(C)C)cccc1C(C)C)O2
InChIInChI=1S/C20H26BNO/c1-13(2)16-10-8-11-17(14(3)4)19(16)21-22(6)20-15(5)9-7-12-18(20)23-21/h7-14H,1-6H3
InChIKeyQORSWWUZCWGWBX-UHFFFAOYSA-N
MW307.25 g/mol
LogP4.47
Rot. Bonds3

About 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole

2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole (PubChem CID 166020341) has the molecular formula C20H26BNO and a molecular weight of 307.25 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole
PubChem CID166020341
Molecular FormulaC20H26BNO
Molecular Weight307.25 g/mol
Exact Mass307.21
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole
SMILESCc1cccc2c1N(C)B(c1c(C(C)C)cccc1C(C)C)O2
InChIInChI=1S/C20H26BNO/c1-13(2)16-10-8-11-17(14(3)4)19(16)21-22(6)20-15(5)9-7-12-18(20)23-21/h7-14H,1-6H3
InChIKeyQORSWWUZCWGWBX-UHFFFAOYSA-N
XLogP4.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
CID 166020311
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
CID 166020394
4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole
CID 166020272
2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole
CID 166020485
4-(2-methyl-6-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007463
2-methyl-6-propan-2-ylaniline
CID 162117439
[2,6-di(propan-2-yl)phenyl]-trimethylsilylazanide;tin(2+);chloride
CID 122387275
2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole
CID 139163001
3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
CID 174046615
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 167354028
CID 177402644
CID 177402644
CID 172510893
CID 172510893

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole (CID 166020341) is 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole is Cc1cccc2c1N(C)B(c1c(C(C)C)cccc1C(C)C)O2.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole?
The InChIKey is QORSWWUZCWGWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO/c1-13(2)16-10-8-11-17(14(3)4)19(16)21-22(6)20-15(5)9-7-12-18(20)23-21/h7-14H,1-6H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole?
2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole has a molecular weight of 307.25 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole is sourced from PubChem (CID 166020341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).