2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid

C21H18N2O8 — CID 90195954

IUPAC2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
SMILESC/C(CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O)=N\OCC(=O)O
InChIInChI=1S/C21H18N2O8/c1-12(22-30-11-18(24)25)10-16(13-6-8-14(9-7-13)23(28)29)19-20(26)15-4-2-3-5-17(15)31-21(19)27/h2-9,16,26H,10-11H2,1H3,(H,24,25)/b22-12+
InChIKeyXRYSHYQUWYVCTB-WSDLNYQXSA-N
MW426.38 g/mol
LogP3.41
Rot. Bonds8

About 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid

2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid (PubChem CID 90195954) has the molecular formula C21H18N2O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
PubChem CID90195954
Molecular FormulaC21H18N2O8
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Name2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
SMILESC/C(CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O)=N\OCC(=O)O
InChIInChI=1S/C21H18N2O8/c1-12(22-30-11-18(24)25)10-16(13-6-8-14(9-7-13)23(28)29)19-20(26)15-4-2-3-5-17(15)31-21(19)27/h2-9,16,26H,10-11H2,1H3,(H,24,25)/b22-12+
InChIKeyXRYSHYQUWYVCTB-WSDLNYQXSA-N
XLogP3.41
TPSA152.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one
CID 54720338
[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816
lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
CID 11983133
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
CID 6962153
3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one
CID 54747194
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one
CID 54702817
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 141484113

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid (CID 90195954) is 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid is C/C(CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O)=N\OCC(=O)O.
What is the InChIKey of 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid?
The InChIKey is XRYSHYQUWYVCTB-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H18N2O8/c1-12(22-30-11-18(24)25)10-16(13-6-8-14(9-7-13)23(28)29)19-20(26)15-4-2-3-5-17(15)31-21(19)27/h2-9,16,26H,10-11H2,1H3,(H,24,25)/b22-12+.
What are the key properties of 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid?
2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid has a molecular weight of 426.38 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 90195954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).