3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde

C29H32N2O3 — CID 175778675

IUPAC3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C\c2cc(C=O)ccc2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H32N2O3/c1-28(2,3)22-14-21(27(34)23(15-22)29(4,5)6)17-31-25-10-8-7-9-24(25)30-16-20-13-19(18-32)11-12-26(20)33/h7-18,33-34H,1-6H3/b30-16-,31-17+
InChIKeyYJMCPRZJOYUUBI-RQCICOGXSA-N
MW456.59 g/mol
LogP7.01
Rot. Bonds5

About 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde

3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde (PubChem CID 175778675) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
PubChem CID175778675
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C\c2cc(C=O)ccc2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H32N2O3/c1-28(2,3)22-14-21(27(34)23(15-22)29(4,5)6)17-31-25-10-8-7-9-24(25)30-16-20-13-19(18-32)11-12-26(20)33/h7-18,33-34H,1-6H3/b30-16-,31-17+
InChIKeyYJMCPRZJOYUUBI-RQCICOGXSA-N
XLogP7.01
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
CID 139203413
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257
CID 162278985
CID 162278985
2,4-ditert-butyl-6-[(2-cyclopentylphenyl)iminomethyl]phenol
CID 137225849
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde?
The IUPAC name of 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde (CID 175778675) is 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde.
What is the SMILES notation for 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde?
The canonical SMILES for 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde is CC(C)(C)c1cc(/C=N/c2ccccc2/N=C\c2cc(C=O)ccc2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde?
The InChIKey is YJMCPRZJOYUUBI-RQCICOGXSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-28(2,3)22-14-21(27(34)23(15-22)29(4,5)6)17-31-25-10-8-7-9-24(25)30-16-20-13-19(18-32)11-12-26(20)33/h7-18,33-34H,1-6H3/b30-16-,31-17+.
What are the key properties of 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde?
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde has a molecular weight of 456.59 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde is sourced from PubChem (CID 175778675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).