2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol

C22H29NO3 — CID 72505206

IUPAC2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol
SMILESCOc1ccc(C=NO)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H29NO3/c1-21(2,3)17-11-15(12-18(20(17)24)22(4,5)6)16-10-14(13-23-25)8-9-19(16)26-7/h8-13,24-25H,1-7H3
InChIKeyWBRCAYGIEGSRAI-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.47
Rot. Bonds3

About 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol

2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol (PubChem CID 72505206) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol
PubChem CID72505206
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol
SMILESCOc1ccc(C=NO)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H29NO3/c1-21(2,3)17-11-15(12-18(20(17)24)22(4,5)6)16-10-14(13-23-25)8-9-19(16)26-7/h8-13,24-25H,1-7H3
InChIKeyWBRCAYGIEGSRAI-UHFFFAOYSA-N
XLogP5.47
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol (CID 72505206) is 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol is COc1ccc(C=NO)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol?
The InChIKey is WBRCAYGIEGSRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-21(2,3)17-11-15(12-18(20(17)24)22(4,5)6)16-10-14(13-23-25)8-9-19(16)26-7/h8-13,24-25H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol?
2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol has a molecular weight of 355.48 g/mol, XLogP of 5.47, 3 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-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol is sourced from PubChem (CID 72505206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).