[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate

C21H25NO3 — CID 3989494

IUPAC[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate
SMILESCC(C)(C)C1=CC(=NOC(=O)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C21H25NO3/c1-20(2,3)16-12-15(13-17(18(16)23)21(4,5)6)22-25-19(24)14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeySZNYGOGDTIIDQK-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.73
Rot. Bonds2

About [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate

[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate (PubChem CID 3989494) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate
PubChem CID3989494
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate
SMILESCC(C)(C)C1=CC(=NOC(=O)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C21H25NO3/c1-20(2,3)16-12-15(13-17(18(16)23)21(4,5)6)22-25-19(24)14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeySZNYGOGDTIIDQK-UHFFFAOYSA-N
XLogP4.73
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The IUPAC name of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate (CID 3989494) is [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate.
What is the SMILES notation for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The canonical SMILES for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate is CC(C)(C)C1=CC(=NOC(=O)c2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The InChIKey is SZNYGOGDTIIDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-20(2,3)16-12-15(13-17(18(16)23)21(4,5)6)22-25-19(24)14-10-8-7-9-11-14/h7-13H,1-6H3.
What are the key properties of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate has a molecular weight of 339.44 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate is sourced from PubChem (CID 3989494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).