2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione

C21H21NO7 — CID 1491533

IUPAC2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc(C=C3C(=O)OC(C)(C(C)(C)C)OC3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21NO7/c1-12-6-7-13(10-16(12)22(25)26)17-9-8-14(27-17)11-15-18(23)28-21(5,20(2,3)4)29-19(15)24/h6-11H,1-5H3/b15-11-
InChIKeyAWGDBXKABMJNBG-PTNGSMBKSA-N
MW399.40 g/mol
LogP4.41
Rot. Bonds3

About 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione

2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 1491533) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID1491533
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc(C=C3C(=O)OC(C)(C(C)(C)C)OC3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21NO7/c1-12-6-7-13(10-16(12)22(25)26)17-9-8-14(27-17)11-15-18(23)28-21(5,20(2,3)4)29-19(15)24/h6-11H,1-5H3/b15-11-
InChIKeyAWGDBXKABMJNBG-PTNGSMBKSA-N
XLogP4.41
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione (CID 1491533) is 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(-c2ccc(C=C3C(=O)OC(C)(C(C)(C)C)OC3=O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is AWGDBXKABMJNBG-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H21NO7/c1-12-6-7-13(10-16(12)22(25)26)17-9-8-14(27-17)11-15-18(23)28-21(5,20(2,3)4)29-19(15)24/h6-11H,1-5H3/b15-11-.
What are the key properties of 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 399.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1491533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).