2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

C26H37BO5 — CID 153294759

IUPAC2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
SMILESCc1cc(C(C)(C)O)cc(C)c1Oc1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H37BO5/c1-16-13-19(24(5,6)29)14-17(2)22(16)30-21-12-11-18(23(3,4)28)15-20(21)27-31-25(7,8)26(9,10)32-27/h11-15,28-29H,1-10H3
InChIKeyGPWSEMFHMSKFOC-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.85
Rot. Bonds5

About 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol (PubChem CID 153294759) has the molecular formula C26H37BO5 and a molecular weight of 440.39 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
PubChem CID153294759
Molecular FormulaC26H37BO5
Molecular Weight440.39 g/mol
Exact Mass440.27
IUPAC Name2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
SMILESCc1cc(C(C)(C)O)cc(C)c1Oc1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H37BO5/c1-16-13-19(24(5,6)29)14-17(2)22(16)30-21-12-11-18(23(3,4)28)15-20(21)27-31-25(7,8)26(9,10)32-27/h11-15,28-29H,1-10H3
InChIKeyGPWSEMFHMSKFOC-UHFFFAOYSA-N
XLogP4.85
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol (CID 153294759) is 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol is Cc1cc(C(C)(C)O)cc(C)c1Oc1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The InChIKey is GPWSEMFHMSKFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BO5/c1-16-13-19(24(5,6)29)14-17(2)22(16)30-21-12-11-18(23(3,4)28)15-20(21)27-31-25(7,8)26(9,10)32-27/h11-15,28-29H,1-10H3.
What are the key properties of 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol has a molecular weight of 440.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol is sourced from PubChem (CID 153294759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).