ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate

C24H22N2O6 — CID 141204476

IUPACethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(CC(=O)c2ccc(O)c([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C24H22N2O6/c1-2-32-24(29)17-8-11-19(12-9-17)25-20(16-6-4-3-5-7-16)15-23(28)18-10-13-22(27)21(14-18)26(30)31/h3-14,20,25,27H,2,15H2,1H3
InChIKeyPINXXXIXLCKQRH-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.90
Rot. Bonds9

About ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate

ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate (PubChem CID 141204476) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate
PubChem CID141204476
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Nameethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(CC(=O)c2ccc(O)c([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C24H22N2O6/c1-2-32-24(29)17-8-11-19(12-9-17)25-20(16-6-4-3-5-7-16)15-23(28)18-10-13-22(27)21(14-18)26(30)31/h3-14,20,25,27H,2,15H2,1H3
InChIKeyPINXXXIXLCKQRH-UHFFFAOYSA-N
XLogP4.90
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
CID 102561312
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592314
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate
CID 171975803
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
CID 132592060
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate (CID 141204476) is ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate is CCOC(=O)c1ccc(NC(CC(=O)c2ccc(O)c([N+](=O)[O-])c2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate?
The InChIKey is PINXXXIXLCKQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-2-32-24(29)17-8-11-19(12-9-17)25-20(16-6-4-3-5-7-16)15-23(28)18-10-13-22(27)21(14-18)26(30)31/h3-14,20,25,27H,2,15H2,1H3.
What are the key properties of ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate?
ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate has a molecular weight of 434.45 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate is sourced from PubChem (CID 141204476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).