[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate

C18H17NO4 — CID 89338659

IUPAC[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
SMILESCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(CO)cc1
InChIInChI=1S/C18H17NO4/c1-2-16(17(21)14-10-8-13(12-20)9-11-14)19-23-18(22)15-6-4-3-5-7-15/h3-11,20H,2,12H2,1H3/b19-16+
InChIKeyLFCIRUJSHFLKSI-KNTRCKAVSA-N
MW311.34 g/mol
LogP2.98
Rot. Bonds6

About [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate

[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 89338659) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
PubChem CID89338659
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
SMILESCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(CO)cc1
InChIInChI=1S/C18H17NO4/c1-2-16(17(21)14-10-8-13(12-20)9-11-14)19-23-18(22)15-6-4-3-5-7-15/h3-11,20H,2,12H2,1H3/b19-16+
InChIKeyLFCIRUJSHFLKSI-KNTRCKAVSA-N
XLogP2.98
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
(1-oxobutan-2-ylideneamino) benzoate
CID 175932677
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
[(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate
CID 141426600
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The IUPAC name of [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate (CID 89338659) is [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate is CC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(CO)cc1.
What is the InChIKey of [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The InChIKey is LFCIRUJSHFLKSI-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-16(17(21)14-10-8-13(12-20)9-11-14)19-23-18(22)15-6-4-3-5-7-15/h3-11,20H,2,12H2,1H3/b19-16+.
What are the key properties of [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 311.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 89338659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).