5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde

C27H34N2O4 — CID 136866248

IUPAC5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(/C=N/CCC/N=C/c2cc(C(C)(C)C)cc(C=O)c2O)c1
InChIInChI=1S/C27H34N2O4/c1-26(2,3)22-10-18(24(32)20(12-22)16-30)14-28-8-7-9-29-15-19-11-23(27(4,5)6)13-21(17-31)25(19)33/h10-17,32-33H,7-9H2,1-6H3/b28-14+,29-15+
InChIKeyYVNXWCYAAANRQY-RABJZLPGSA-N
MW450.58 g/mol
LogP5.25
Rot. Bonds8

About 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde

5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde (PubChem CID 136866248) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
PubChem CID136866248
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(/C=N/CCC/N=C/c2cc(C(C)(C)C)cc(C=O)c2O)c1
InChIInChI=1S/C27H34N2O4/c1-26(2,3)22-10-18(24(32)20(12-22)16-30)14-28-8-7-9-29-15-19-11-23(27(4,5)6)13-21(17-31)25(19)33/h10-17,32-33H,7-9H2,1-6H3/b28-14+,29-15+
InChIKeyYVNXWCYAAANRQY-RABJZLPGSA-N
XLogP5.25
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
CID 173215314
CID 173215314
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid
CID 142541293
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
3-bromo-5-[2-(3-bromo-5-formyl-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzaldehyde
CID 86053223
2-tert-butyl-6-[3-[[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]methylideneamino]propyliminomethyl]-4-(2-methylpropyl)phenol
CID 137069343
4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
CID 137166474
4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
cobalt(2+);2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 25209236
5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
CID 102018966

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde?
The IUPAC name of 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde (CID 136866248) is 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde is CC(C)(C)c1cc(C=O)c(O)c(/C=N/CCC/N=C/c2cc(C(C)(C)C)cc(C=O)c2O)c1.
What is the InChIKey of 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde?
The InChIKey is YVNXWCYAAANRQY-RABJZLPGSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-26(2,3)22-10-18(24(32)20(12-22)16-30)14-28-8-7-9-29-15-19-11-23(27(4,5)6)13-21(17-31)25(19)33/h10-17,32-33H,7-9H2,1-6H3/b28-14+,29-15+.
What are the key properties of 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde?
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde has a molecular weight of 450.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 136866248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).