[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate

C27H25NO4 — CID 87071558

IUPAC[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
SMILESCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H25NO4/c1-2-3-6-15-24(28-32-27(31)23-13-9-5-10-14-23)26(30)22-18-16-21(17-19-22)25(29)20-11-7-4-8-12-20/h4-5,7-14,16-19H,2-3,6,15H2,1H3
InChIKeyRWNRUAWGCOTIMM-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.89
Rot. Bonds10

About [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate

[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate (PubChem CID 87071558) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
PubChem CID87071558
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
SMILESCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H25NO4/c1-2-3-6-15-24(28-32-27(31)23-13-9-5-10-14-23)26(30)22-18-16-21(17-19-22)25(29)20-11-7-4-8-12-20/h4-5,7-14,16-19H,2-3,6,15H2,1H3
InChIKeyRWNRUAWGCOTIMM-UHFFFAOYSA-N
XLogP5.89
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[[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-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 155002677
(1-phenylhexylideneamino) 4-phenylbenzoate
CID 3098243
[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 89338659
2-hydroxyimino-1-phenylhexan-1-one
CID 71332647
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate
CID 172961853

Frequently Asked Questions

What is the IUPAC name of [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate?
The IUPAC name of [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate (CID 87071558) is [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate.
What is the SMILES notation for [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate?
The canonical SMILES for [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate is CCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate?
The InChIKey is RWNRUAWGCOTIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-2-3-6-15-24(28-32-27(31)23-13-9-5-10-14-23)26(30)22-18-16-21(17-19-22)25(29)20-11-7-4-8-12-20/h4-5,7-14,16-19H,2-3,6,15H2,1H3.
What are the key properties of [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate?
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate has a molecular weight of 427.50 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate is sourced from PubChem (CID 87071558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).