N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide

C20H22N2O2 — CID 58771720

IUPACN-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1cccc(/C=C/C=N/c2cc(C(C)(C)C)ccc2O)c1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)16-10-11-19(23)18(14-16)21-12-6-8-15-7-5-9-17(13-15)22(4)24/h5-14,23H,4H2,1-3H3/b8-6+,21-12+
InChIKeyOWWJVWMFZBJXQL-QCDJPJHBSA-N
MW322.41 g/mol
LogP4.95
Rot. Bonds4

About N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide

N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide (PubChem CID 58771720) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide
PubChem CID58771720
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1cccc(/C=C/C=N/c2cc(C(C)(C)C)ccc2O)c1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)16-10-11-19(23)18(14-16)21-12-6-8-15-7-5-9-17(13-15)22(4)24/h5-14,23H,4H2,1-3H3/b8-6+,21-12+
InChIKeyOWWJVWMFZBJXQL-QCDJPJHBSA-N
XLogP4.95
TPSA58.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol
CID 3469815
2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-4-phenylphenol
CID 6245849
2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol
CID 161330187
4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol
CID 40517360
4-tert-butyl-2-[(2-hydroxyphenyl)diazenyl]phenol
CID 135787806
4-ethyl-2-[(3-nitrophenyl)methylideneamino]phenol
CID 690293
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
2-[N-[2-(cinnamylideneamino)phenyl]-C-phenylcarbonimidoyl]-4-methylphenol
CID 3674808
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
CID 135533126
4-chloro-2-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]phenol
CID 166451731
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
CID 825693

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide?
The IUPAC name of N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide (CID 58771720) is N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide.
What is the SMILES notation for N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide?
The canonical SMILES for N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide is C=[N+]([O-])c1cccc(/C=C/C=N/c2cc(C(C)(C)C)ccc2O)c1.
What is the InChIKey of N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide?
The InChIKey is OWWJVWMFZBJXQL-QCDJPJHBSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,3)16-10-11-19(23)18(14-16)21-12-6-8-15-7-5-9-17(13-15)22(4)24/h5-14,23H,4H2,1-3H3/b8-6+,21-12+.
What are the key properties of N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide?
N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide has a molecular weight of 322.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide is sourced from PubChem (CID 58771720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).