3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one

C26H21N5O9 — CID 54747194

IUPAC3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one
SMILESCC/C(CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H21N5O9/c1-2-16(27-28-21-12-11-18(30(36)37)14-22(21)31(38)39)13-20(15-7-9-17(10-8-15)29(34)35)24-25(32)19-5-3-4-6-23(19)40-26(24)33/h3-12,14,20,28,32H,2,13H2,1H3/b27-16+
InChIKeyNHFVZKUTQCTNNP-JVWAILMASA-N
MW547.48 g/mol
LogP5.62
Rot. Bonds10

About 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one

3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one (PubChem CID 54747194) has the molecular formula C26H21N5O9 and a molecular weight of 547.48 g/mol. Its IUPAC name is 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one
PubChem CID54747194
Molecular FormulaC26H21N5O9
Molecular Weight547.48 g/mol
Exact Mass547.13
IUPAC Name3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one
SMILESCC/C(CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H21N5O9/c1-2-16(27-28-21-12-11-18(30(36)37)14-22(21)31(38)39)13-20(15-7-9-17(10-8-15)29(34)35)24-25(32)19-5-3-4-6-23(19)40-26(24)33/h3-12,14,20,28,32H,2,13H2,1H3/b27-16+
InChIKeyNHFVZKUTQCTNNP-JVWAILMASA-N
XLogP5.62
TPSA204.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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
2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
CID 90195954
[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea
CID 54682142
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 54689792
4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
CID 6962153
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 141484113
lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
CID 11983133
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one
CID 54702817
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one (CID 54747194) is 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one is CC/C(CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one?
The InChIKey is NHFVZKUTQCTNNP-JVWAILMASA-N. The full InChI is InChI=1S/C26H21N5O9/c1-2-16(27-28-21-12-11-18(30(36)37)14-22(21)31(38)39)13-20(15-7-9-17(10-8-15)29(34)35)24-25(32)19-5-3-4-6-23(19)40-26(24)33/h3-12,14,20,28,32H,2,13H2,1H3/b27-16+.
What are the key properties of 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one?
3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one has a molecular weight of 547.48 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54747194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).