3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide

C30H44N2O3 — CID 135437571

IUPAC3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H44N2O3/c1-27(2,3)20-13-18(14-21(24(20)33)28(4,5)6)17-31-32-26(35)19-15-22(29(7,8)9)25(34)23(16-19)30(10,11)12/h13-17,33-34H,1-12H3,(H,32,35)/b31-17+
InChIKeyJCMSLAUQJMAROW-KBVAKVRCSA-N
MW480.69 g/mol
LogP7.05
Rot. Bonds3

About 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide

3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide (PubChem CID 135437571) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
PubChem CID135437571
Molecular FormulaC30H44N2O3
Molecular Weight480.69 g/mol
Exact Mass480.34
IUPAC Name3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H44N2O3/c1-27(2,3)20-13-18(14-21(24(20)33)28(4,5)6)17-31-32-26(35)19-15-22(29(7,8)9)25(34)23(16-19)30(10,11)12/h13-17,33-34H,1-12H3,(H,32,35)/b31-17+
InChIKeyJCMSLAUQJMAROW-KBVAKVRCSA-N
XLogP7.05
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804
3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137034772
3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 139795331
3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 3506052
3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 139795288
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136712141
3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 135437725
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 136794022
2,6-ditert-butyl-4-[(Z)-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135909999
2,6-ditert-butyl-4-[(E)-(methylhydrazinylidene)methyl]phenol;methane
CID 172972510
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789428

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide (CID 135437571) is 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide is CC(C)(C)c1cc(/C=N/NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide?
The InChIKey is JCMSLAUQJMAROW-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H44N2O3/c1-27(2,3)20-13-18(14-21(24(20)33)28(4,5)6)17-31-32-26(35)19-15-22(29(7,8)9)25(34)23(16-19)30(10,11)12/h13-17,33-34H,1-12H3,(H,32,35)/b31-17+.
What are the key properties of 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide?
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide has a molecular weight of 480.69 g/mol, XLogP of 7.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 135437571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).