[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate

C21H25NO3 — CID 6022329

IUPAC[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-13(2)17-12-18(14(3)11-19(17)23)22-25-20(24)15-7-9-16(10-8-15)21(4,5)6/h7-13H,1-6H3/b22-18+
InChIKeyUDVQBVAEHUFFQB-RELWKKBWSA-N
MW339.44 g/mol
LogP4.61
Rot. Bonds3

About [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate (PubChem CID 6022329) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
PubChem CID6022329
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-13(2)17-12-18(14(3)11-19(17)23)22-25-20(24)15-7-9-16(10-8-15)21(4,5)6/h7-13H,1-6H3/b22-18+
InChIKeyUDVQBVAEHUFFQB-RELWKKBWSA-N
XLogP4.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.61
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 [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate?
The IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate (CID 6022329) is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate.
What is the SMILES notation for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate?
The canonical SMILES for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate is CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate?
The InChIKey is UDVQBVAEHUFFQB-RELWKKBWSA-N. The full InChI is InChI=1S/C21H25NO3/c1-13(2)17-12-18(14(3)11-19(17)23)22-25-20(24)15-7-9-16(10-8-15)21(4,5)6/h7-13H,1-6H3/b22-18+.
What are the key properties of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate?
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate is sourced from PubChem (CID 6022329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).