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

C22H16N2O5 — CID 118054189

IUPAC[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
SMILESC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H16N2O5/c1-15(23-29-22(26)19-5-3-2-4-6-19)21(25)18-9-7-16(8-10-18)17-11-13-20(14-12-17)24(27)28/h2-14H,1H3/b23-15-
InChIKeyBRKRKZFJKBPVTF-HAHDFKILSA-N
MW388.38 g/mol
LogP4.68
Rot. Bonds6

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

[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate (PubChem CID 118054189) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
PubChem CID118054189
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
SMILESC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H16N2O5/c1-15(23-29-22(26)19-5-3-2-4-6-19)21(25)18-9-7-16(8-10-18)17-11-13-20(14-12-17)24(27)28/h2-14H,1H3/b23-15-
InChIKeyBRKRKZFJKBPVTF-HAHDFKILSA-N
XLogP4.68
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.68
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-oxobutan-2-ylidene]amino] benzoate
CID 118054194
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate
CID 144839201
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
CID 118054158
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 122485408
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate (CID 118054189) is [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate is C/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-oxopropan-2-ylidene]amino] benzoate?
The InChIKey is BRKRKZFJKBPVTF-HAHDFKILSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-15(23-29-22(26)19-5-3-2-4-6-19)21(25)18-9-7-16(8-10-18)17-11-13-20(14-12-17)24(27)28/h2-14H,1H3/b23-15-.
What are the key properties of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate?
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate has a molecular weight of 388.38 g/mol, XLogP of 4.68, 6 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-oxopropan-2-ylidene]amino] benzoate is sourced from PubChem (CID 118054189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).