3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol

C32H36O3 — CID 163214329

IUPAC3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol
SMILESCOc1ccc(-c2cc3ccccc3c(C)c2O)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C32H36O3/c1-19-23-12-10-9-11-20(23)15-26(29(19)33)24-14-13-22(35-8)18-25(24)21-16-27(31(2,3)4)30(34)28(17-21)32(5,6)7/h9-18,33-34H,1-8H3
InChIKeyIJCUJDWTMKZXRG-UHFFFAOYSA-N
MW468.64 g/mol
LogP8.50
Rot. Bonds3

About 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol

3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol (PubChem CID 163214329) has the molecular formula C32H36O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol.

Molecular Properties

Compound Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol
PubChem CID163214329
Molecular FormulaC32H36O3
Molecular Weight468.64 g/mol
Exact Mass468.27
IUPAC Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol
SMILESCOc1ccc(-c2cc3ccccc3c(C)c2O)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C32H36O3/c1-19-23-12-10-9-11-20(23)15-26(29(19)33)24-14-13-22(35-8)18-25(24)21-16-27(31(2,3)4)30(34)28(17-21)32(5,6)7/h9-18,33-34H,1-8H3
InChIKeyIJCUJDWTMKZXRG-UHFFFAOYSA-N
XLogP8.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol?
The IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol (CID 163214329) is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol.
What is the SMILES notation for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol?
The canonical SMILES for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol is COc1ccc(-c2cc3ccccc3c(C)c2O)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.
What is the InChIKey of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol?
The InChIKey is IJCUJDWTMKZXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O3/c1-19-23-12-10-9-11-20(23)15-26(29(19)33)24-14-13-22(35-8)18-25(24)21-16-27(31(2,3)4)30(34)28(17-21)32(5,6)7/h9-18,33-34H,1-8H3.
What are the key properties of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol?
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol has a molecular weight of 468.64 g/mol, XLogP of 8.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]-1-methylnaphthalen-2-ol is sourced from PubChem (CID 163214329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).