[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate

C23H18N2O5 — CID 118054194

IUPAC[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
SMILESCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H18N2O5/c1-2-21(24-30-23(27)19-6-4-3-5-7-19)22(26)18-10-8-16(9-11-18)17-12-14-20(15-13-17)25(28)29/h3-15H,2H2,1H3/b24-21-
InChIKeyPHEBOADGJUKCRD-FLFQWRMESA-N
MW402.41 g/mol
LogP5.07
Rot. Bonds7

About [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate

[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 118054194) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
PubChem CID118054194
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
SMILESCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H18N2O5/c1-2-21(24-30-23(27)19-6-4-3-5-7-19)22(26)18-10-8-16(9-11-18)17-12-14-20(15-13-17)25(28)29/h3-15H,2H2,1H3/b24-21-
InChIKeyPHEBOADGJUKCRD-FLFQWRMESA-N
XLogP5.07
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-oxopropan-2-ylidene]amino] benzoate
CID 118054189
[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 89338659
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
CID 118054115
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
CID 142732756

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate (CID 118054194) is [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate is CC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The InChIKey is PHEBOADGJUKCRD-FLFQWRMESA-N. The full InChI is InChI=1S/C23H18N2O5/c1-2-21(24-30-23(27)19-6-4-3-5-7-19)22(26)18-10-8-16(9-11-18)17-12-14-20(15-13-17)25(28)29/h3-15H,2H2,1H3/b24-21-.
What are the key properties of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 402.41 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 118054194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).