[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate

C22H15NO4 — CID 46855161

IUPAC[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C22H15NO4/c1-26-15-12-10-14(11-13-15)22(25)27-23-20-16-6-2-4-8-18(16)21(24)19-9-5-3-7-17(19)20/h2-13H,1H3
InChIKeyMGLJMKNWLLYTNZ-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.85
Rot. Bonds3

About [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate

[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate (PubChem CID 46855161) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate
PubChem CID46855161
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C22H15NO4/c1-26-15-12-10-14(11-13-15)22(25)27-23-20-16-6-2-4-8-18(16)21(24)19-9-5-3-7-17(19)20/h2-13H,1H3
InChIKeyMGLJMKNWLLYTNZ-UHFFFAOYSA-N
XLogP3.85
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate?
The IUPAC name of [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate (CID 46855161) is [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate.
What is the SMILES notation for [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate?
The canonical SMILES for [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc1.
What is the InChIKey of [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate?
The InChIKey is MGLJMKNWLLYTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c1-26-15-12-10-14(11-13-15)22(25)27-23-20-16-6-2-4-8-18(16)21(24)19-9-5-3-7-17(19)20/h2-13H,1H3.
What are the key properties of [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate?
[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate has a molecular weight of 357.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzoate is sourced from PubChem (CID 46855161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).