5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C26H27N3O5 — CID 177473785

IUPAC5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCN(/C=C/C=C(\O)C=C1C(=O)OC(C)(C)OC1=O)Cc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C26H27N3O5/c1-4-29(16-8-11-22(30)17-23-24(31)33-26(2,3)34-25(23)32)18-19-12-14-21(15-13-19)28-27-20-9-6-5-7-10-20/h5-17,30H,4,18H2,1-3H3/b16-8+,22-11-,28-27+
InChIKeyBRLUGMWEDMXVGH-IQIPZHPFSA-N
MW461.52 g/mol
LogP5.64
Rot. Bonds8

About 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 177473785) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID177473785
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCN(/C=C/C=C(\O)C=C1C(=O)OC(C)(C)OC1=O)Cc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C26H27N3O5/c1-4-29(16-8-11-22(30)17-23-24(31)33-26(2,3)34-25(23)32)18-19-12-14-21(15-13-19)28-27-20-9-6-5-7-10-20/h5-17,30H,4,18H2,1-3H3/b16-8+,22-11-,28-27+
InChIKeyBRLUGMWEDMXVGH-IQIPZHPFSA-N
XLogP5.64
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 177473785) is 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCN(/C=C/C=C(\O)C=C1C(=O)OC(C)(C)OC1=O)Cc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is BRLUGMWEDMXVGH-IQIPZHPFSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-4-29(16-8-11-22(30)17-23-24(31)33-26(2,3)34-25(23)32)18-19-12-14-21(15-13-19)28-27-20-9-6-5-7-10-20/h5-17,30H,4,18H2,1-3H3/b16-8+,22-11-,28-27+.
What are the key properties of 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 461.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-5-[ethyl-[(4-phenyldiazenylphenyl)methyl]amino]-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 177473785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).