[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate

C21H23NO3 — CID 164704501

IUPAC[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
SMILESCCCCCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-11-16-19(20(23)17-12-7-5-8-13-17)22-25-21(24)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3/b22-19+
InChIKeyGQTZCMUATLCPET-ZBJSNUHESA-N
MW337.42 g/mol
LogP5.05
Rot. Bonds9

About [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate

[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate (PubChem CID 164704501) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
PubChem CID164704501
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
SMILESCCCCCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-11-16-19(20(23)17-12-7-5-8-13-17)22-25-21(24)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3/b22-19+
InChIKeyGQTZCMUATLCPET-ZBJSNUHESA-N
XLogP5.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[[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
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 155002677
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
(1-phenylhexylideneamino) 4-phenylbenzoate
CID 3098243
2-hydroxyimino-1-phenylhexan-1-one
CID 71332647
[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 89338659
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
hexadecanoyl benzoate
CID 57040691

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate?
The IUPAC name of [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate (CID 164704501) is [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate.
What is the SMILES notation for [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate?
The canonical SMILES for [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate is CCCCCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate?
The InChIKey is GQTZCMUATLCPET-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-11-16-19(20(23)17-12-7-5-8-13-17)22-25-21(24)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3/b22-19+.
What are the key properties of [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate?
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate has a molecular weight of 337.42 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate is sourced from PubChem (CID 164704501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).