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

C18H13NO4 — CID 867798

IUPAC5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=CC(=Cc3cccc([N+](=O)[O-])c3)C(=O)O2)cc1
InChIInChI=1S/C18H13NO4/c1-12-5-7-14(8-6-12)17-11-15(18(20)23-17)9-13-3-2-4-16(10-13)19(21)22/h2-11H,1H3
InChIKeyZNIFLLBLIRKQAA-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.88
Rot. Bonds3

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

5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one (PubChem CID 867798) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
PubChem CID867798
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=CC(=Cc3cccc([N+](=O)[O-])c3)C(=O)O2)cc1
InChIInChI=1S/C18H13NO4/c1-12-5-7-14(8-6-12)17-11-15(18(20)23-17)9-13-3-2-4-16(10-13)19(21)22/h2-11H,1H3
InChIKeyZNIFLLBLIRKQAA-UHFFFAOYSA-N
XLogP3.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.88
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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Related Compounds

(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263986
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one
CID 3078219
5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 890303
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 155542348
(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2260903
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
CID 2880421
3-[(3-methoxyphenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
CID 869164
(3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one
CID 2277449

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one (CID 867798) is 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one is Cc1ccc(C2=CC(=Cc3cccc([N+](=O)[O-])c3)C(=O)O2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one?
The InChIKey is ZNIFLLBLIRKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-12-5-7-14(8-6-12)17-11-15(18(20)23-17)9-13-3-2-4-16(10-13)19(21)22/h2-11H,1H3.
What are the key properties of 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one?
5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one has a molecular weight of 307.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 867798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).