2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol

C37H53NO3 — CID 15312102

IUPAC2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol
SMILESCOc1ccc(N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C37H53NO3/c1-34(2,3)28-18-24(19-29(32(28)39)35(4,5)6)22-38(26-14-16-27(41-13)17-15-26)23-25-20-30(36(7,8)9)33(40)31(21-25)37(10,11)12/h14-21,39-40H,22-23H2,1-13H3
InChIKeyLMDXYLHAMINXJA-UHFFFAOYSA-N
MW559.84 g/mol
LogP9.50
Rot. Bonds6

About 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol

2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol (PubChem CID 15312102) has the molecular formula C37H53NO3 and a molecular weight of 559.84 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol
PubChem CID15312102
Molecular FormulaC37H53NO3
Molecular Weight559.84 g/mol
Exact Mass559.40
IUPAC Name2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol
SMILESCOc1ccc(N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C37H53NO3/c1-34(2,3)28-18-24(19-29(32(28)39)35(4,5)6)22-38(26-14-16-27(41-13)17-15-26)23-25-20-30(36(7,8)9)33(40)31(21-25)37(10,11)12/h14-21,39-40H,22-23H2,1-13H3
InChIKeyLMDXYLHAMINXJA-UHFFFAOYSA-N
XLogP9.50
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol (CID 15312102) is 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol is COc1ccc(N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol?
The InChIKey is LMDXYLHAMINXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53NO3/c1-34(2,3)28-18-24(19-29(32(28)39)35(4,5)6)22-38(26-14-16-27(41-13)17-15-26)23-25-20-30(36(7,8)9)33(40)31(21-25)37(10,11)12/h14-21,39-40H,22-23H2,1-13H3.
What are the key properties of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol?
2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol has a molecular weight of 559.84 g/mol, XLogP of 9.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol is sourced from PubChem (CID 15312102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).