2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol

C31H49NO3 — CID 102041591

IUPAC2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol
SMILESCOCCN(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H49NO3/c1-28(2,3)20-16-22(30(7,8)9)26(33)24(18-20)32(14-15-35-13)25-19-21(29(4,5)6)17-23(27(25)34)31(10,11)12/h16-19,33-34H,14-15H2,1-13H3
InChIKeyKBXAKBVQEYCVRU-UHFFFAOYSA-N
MW483.74 g/mol
LogP8.07
Rot. Bonds5

About 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol

2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol (PubChem CID 102041591) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol
PubChem CID102041591
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC Name2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol
SMILESCOCCN(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H49NO3/c1-28(2,3)20-16-22(30(7,8)9)26(33)24(18-20)32(14-15-35-13)25-19-21(29(4,5)6)17-23(27(25)34)31(10,11)12/h16-19,33-34H,14-15H2,1-13H3
InChIKeyKBXAKBVQEYCVRU-UHFFFAOYSA-N
XLogP8.07
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol (CID 102041591) is 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol is COCCN(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol?
The InChIKey is KBXAKBVQEYCVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO3/c1-28(2,3)20-16-22(30(7,8)9)26(33)24(18-20)32(14-15-35-13)25-19-21(29(4,5)6)17-23(27(25)34)31(10,11)12/h16-19,33-34H,14-15H2,1-13H3.
What are the key properties of 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol?
2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol has a molecular weight of 483.74 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[3,5-ditert-butyl-2-hydroxy-N-(2-methoxyethyl)anilino]phenol is sourced from PubChem (CID 102041591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).