5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one

C19H15NO4 — CID 890303

IUPAC5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C)c1
InChIInChI=1S/C19H15NO4/c1-12-3-8-17(13(2)9-12)18-11-15(19(21)24-18)10-14-4-6-16(7-5-14)20(22)23/h3-11H,1-2H3
InChIKeyQVLWCMCCIHGXJE-UHFFFAOYSA-N
MW321.33 g/mol
LogP4.19
Rot. Bonds3

About 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one

5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one (PubChem CID 890303) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
PubChem CID890303
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C)c1
InChIInChI=1S/C19H15NO4/c1-12-3-8-17(13(2)9-12)18-11-15(19(21)24-18)10-14-4-6-16(7-5-14)20(22)23/h3-11H,1-2H3
InChIKeyQVLWCMCCIHGXJE-UHFFFAOYSA-N
XLogP4.19
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one (CID 890303) is 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one is Cc1ccc(C2=CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The InChIKey is QVLWCMCCIHGXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-12-3-8-17(13(2)9-12)18-11-15(19(21)24-18)10-14-4-6-16(7-5-14)20(22)23/h3-11H,1-2H3.
What are the key properties of 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one has a molecular weight of 321.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 890303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).