2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol

C22H28N2O — CID 88960814

IUPAC2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol
SMILESCC(C)(C)c1cc(N2CC=c3ccccc3=N2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H28N2O/c1-21(2,3)16-13-17(22(4,5)6)20(25)19(14-16)24-12-11-15-9-7-8-10-18(15)23-24/h7-11,13-14,25H,12H2,1-6H3
InChIKeyDZJLRGMUZLVJGI-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.82
Rot. Bonds1

About 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol

2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol (PubChem CID 88960814) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol
PubChem CID88960814
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol
SMILESCC(C)(C)c1cc(N2CC=c3ccccc3=N2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H28N2O/c1-21(2,3)16-13-17(22(4,5)6)20(25)19(14-16)24-12-11-15-9-7-8-10-18(15)23-24/h7-11,13-14,25H,12H2,1-6H3
InChIKeyDZJLRGMUZLVJGI-UHFFFAOYSA-N
XLogP3.82
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol?
The IUPAC name of 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol (CID 88960814) is 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol?
The canonical SMILES for 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol is CC(C)(C)c1cc(N2CC=c3ccccc3=N2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol?
The InChIKey is DZJLRGMUZLVJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-21(2,3)16-13-17(22(4,5)6)20(25)19(14-16)24-12-11-15-9-7-8-10-18(15)23-24/h7-11,13-14,25H,12H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol?
2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol has a molecular weight of 336.48 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol is sourced from PubChem (CID 88960814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).