[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate

C16H15NO4 — CID 710899

IUPAC[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIInChI=1S/C16H15NO4/c1-10-8-13(9-11(2)15(10)18)17-21-16(19)12-4-6-14(20-3)7-5-12/h4-9H,1-3H3
InChIKeyXPJOSLKXXOAVEN-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.68
Rot. Bonds3

About [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate

[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate (PubChem CID 710899) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
PubChem CID710899
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIInChI=1S/C16H15NO4/c1-10-8-13(9-11(2)15(10)18)17-21-16(19)12-4-6-14(20-3)7-5-12/h4-9H,1-3H3
InChIKeyXPJOSLKXXOAVEN-UHFFFAOYSA-N
XLogP2.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The IUPAC name of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate (CID 710899) is [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate.
What is the SMILES notation for [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The canonical SMILES for [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1.
What is the InChIKey of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The InChIKey is XPJOSLKXXOAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-8-13(9-11(2)15(10)18)17-21-16(19)12-4-6-14(20-3)7-5-12/h4-9H,1-3H3.
What are the key properties of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate has a molecular weight of 285.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate is sourced from PubChem (CID 710899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).