[[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate

C18H14N2O5 — CID 123788618

IUPAC[[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate
SMILESCC(=NOC(=O)C=NOC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H14N2O5/c1-13(17(22)14-8-4-2-5-9-14)20-24-16(21)12-19-25-18(23)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyMULGSPMIZUKVAZ-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.63
Rot. Bonds6

About [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate

[[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate (PubChem CID 123788618) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate.

Molecular Properties

Compound Name[[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate
PubChem CID123788618
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name[[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate
SMILESCC(=NOC(=O)C=NOC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H14N2O5/c1-13(17(22)14-8-4-2-5-9-14)20-24-16(21)12-19-25-18(23)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyMULGSPMIZUKVAZ-UHFFFAOYSA-N
XLogP2.63
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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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Related Compounds

[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
[(E)-ethylideneamino] benzoate
CID 59571787
[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
CID 58599131
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate
CID 6160023
[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 122485408
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
[(E)-(2-hydroxyphenyl)methylideneamino] benzoate
CID 135684142
[(Z)-[acetamido(phenyl)methylidene]amino] benzoate
CID 135525655
N-(1-oxo-1-phenylpropan-2-ylidene)benzamide
CID 23255289
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate
CID 15636099

Frequently Asked Questions

What is the IUPAC name of [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate?
The IUPAC name of [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate (CID 123788618) is [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate.
What is the SMILES notation for [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate?
The canonical SMILES for [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate is CC(=NOC(=O)C=NOC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate?
The InChIKey is MULGSPMIZUKVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-13(17(22)14-8-4-2-5-9-14)20-24-16(21)12-19-25-18(23)15-10-6-3-7-11-15/h2-12H,1H3.
What are the key properties of [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate?
[[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate has a molecular weight of 338.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate is sourced from PubChem (CID 123788618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).