2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione

C24H18N4O6 — CID 168539808

IUPAC2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3cc(-n4cnc(-c5ccccc5)n4)c(=O)oc3c2)C(=O)O1
InChIInChI=1S/C24H18N4O6/c1-24(2)33-21(29)17(22(30)34-24)12-25-16-9-8-15-10-18(23(31)32-19(15)11-16)28-13-26-20(27-28)14-6-4-3-5-7-14/h3-13,25H,1-2H3
InChIKeyOGXWJRUJZNXZML-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.17
Rot. Bonds4

About 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539808) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539808
Molecular FormulaC24H18N4O6
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Name2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3cc(-n4cnc(-c5ccccc5)n4)c(=O)oc3c2)C(=O)O1
InChIInChI=1S/C24H18N4O6/c1-24(2)33-21(29)17(22(30)34-24)12-25-16-9-8-15-10-18(23(31)32-19(15)11-16)28-13-26-20(27-28)14-6-4-3-5-7-14/h3-13,25H,1-2H3
InChIKeyOGXWJRUJZNXZML-UHFFFAOYSA-N
XLogP3.17
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione (CID 168539808) is 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3cc(-n4cnc(-c5ccccc5)n4)c(=O)oc3c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is OGXWJRUJZNXZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-24(2)33-21(29)17(22(30)34-24)12-25-16-9-8-15-10-18(23(31)32-19(15)11-16)28-13-26-20(27-28)14-6-4-3-5-7-14/h3-13,25H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 458.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).