4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol

C27H32N2O — CID 135598899

IUPAC4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C(=N/Nc2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H32N2O/c1-26(2,3)22-17-20(18-23(25(22)30)27(4,5)6)24(19-13-9-7-10-14-19)29-28-21-15-11-8-12-16-21/h7-18,28,30H,1-6H3/b29-24+
InChIKeyFZBHWYPEGIEWNL-RMLRFSFXSA-N
MW400.57 g/mol
LogP6.85
Rot. Bonds4

About 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol

4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol (PubChem CID 135598899) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol
PubChem CID135598899
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C(=N/Nc2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H32N2O/c1-26(2,3)22-17-20(18-23(25(22)30)27(4,5)6)24(19-13-9-7-10-14-19)29-28-21-15-11-8-12-16-21/h7-18,28,30H,1-6H3/b29-24+
InChIKeyFZBHWYPEGIEWNL-RMLRFSFXSA-N
XLogP6.85
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[[(4-methylphenyl)-phenylmethylidene]amino]aniline
CID 78146288
4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol
CID 176907688
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
2-[(Z)-N-anilino-C-phenylcarbonimidoyl]-4-methylphenol
CID 136704880
3,5-ditert-butyl-4-hydroxy-N-(1-phenylpropylideneamino)benzamide
CID 139795293
4-[(Z)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]phenol
CID 135903575
N'-[(E)-[4-[(E)-[(Z)-[anilino-(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-3,5-ditert-butyl-4-hydroxy-N-phenylbenzenecarboximidamide
CID 135602626
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
CID 154709621
CID 154709621
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
CID 15620960
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate
CID 132937099
2,6-ditert-butyl-4-(1-hydroxyethenyl)phenol
CID 143396007

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol (CID 135598899) is 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(/C(=N/Nc2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol?
The InChIKey is FZBHWYPEGIEWNL-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H32N2O/c1-26(2,3)22-17-20(18-23(25(22)30)27(4,5)6)24(19-13-9-7-10-14-19)29-28-21-15-11-8-12-16-21/h7-18,28,30H,1-6H3/b29-24+.
What are the key properties of 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol?
4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol has a molecular weight of 400.57 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 135598899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).