2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol

C38H39BO4 — CID 21015885

IUPAC2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol
SMILESCCc1cccc(Cc2cccc(C)c2OB(Oc2c(CC)cccc2Cc2cccc(C)c2O)c2ccccc2)c1O
InChIInChI=1S/C38H39BO4/c1-5-28-16-12-19-31(36(28)41)25-32-20-11-15-27(4)37(32)42-39(34-22-8-7-9-23-34)43-38-29(6-2)17-13-21-33(38)24-30-18-10-14-26(3)35(30)40/h7-23,40-41H,5-6,24-25H2,1-4H3
InChIKeySKGUNNACUSCOQK-UHFFFAOYSA-N
MW570.54 g/mol
LogP7.87
Rot. Bonds11

About 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol

2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol (PubChem CID 21015885) has the molecular formula C38H39BO4 and a molecular weight of 570.54 g/mol. Its IUPAC name is 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol
PubChem CID21015885
Molecular FormulaC38H39BO4
Molecular Weight570.54 g/mol
Exact Mass570.29
IUPAC Name2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol
SMILESCCc1cccc(Cc2cccc(C)c2OB(Oc2c(CC)cccc2Cc2cccc(C)c2O)c2ccccc2)c1O
InChIInChI=1S/C38H39BO4/c1-5-28-16-12-19-31(36(28)41)25-32-20-11-15-27(4)37(32)42-39(34-22-8-7-9-23-34)43-38-29(6-2)17-13-21-33(38)24-30-18-10-14-26(3)35(30)40/h7-23,40-41H,5-6,24-25H2,1-4H3
InChIKeySKGUNNACUSCOQK-UHFFFAOYSA-N
XLogP7.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol?
The IUPAC name of 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol (CID 21015885) is 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol?
The canonical SMILES for 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol is CCc1cccc(Cc2cccc(C)c2OB(Oc2c(CC)cccc2Cc2cccc(C)c2O)c2ccccc2)c1O.
What is the InChIKey of 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol?
The InChIKey is SKGUNNACUSCOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39BO4/c1-5-28-16-12-19-31(36(28)41)25-32-20-11-15-27(4)37(32)42-39(34-22-8-7-9-23-34)43-38-29(6-2)17-13-21-33(38)24-30-18-10-14-26(3)35(30)40/h7-23,40-41H,5-6,24-25H2,1-4H3.
What are the key properties of 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol?
2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol has a molecular weight of 570.54 g/mol, XLogP of 7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-2-[[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]-phenylboranyl]oxyphenyl]methyl]-6-methylphenol is sourced from PubChem (CID 21015885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).