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

C19H15NO4 — CID 2263986

IUPAC(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)O2)cc1
InChIInChI=1S/C19H15NO4/c1-12-3-7-15(8-4-12)18-11-16(19(21)24-18)9-14-6-5-13(2)17(10-14)20(22)23/h3-11H,1-2H3/b16-9+
InChIKeyKKZKMUWGATWHGW-CXUHLZMHSA-N
MW321.33 g/mol
LogP4.19
Rot. Bonds3

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

(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one (PubChem CID 2263986) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
PubChem CID2263986
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)O2)cc1
InChIInChI=1S/C19H15NO4/c1-12-3-7-15(8-4-12)18-11-16(19(21)24-18)9-14-6-5-13(2)17(10-14)20(22)23/h3-11H,1-2H3/b16-9+
InChIKeyKKZKMUWGATWHGW-CXUHLZMHSA-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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Related Compounds

(3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one
CID 2277449
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
CID 867798
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 2185184
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 126059878
5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 890303
(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2260903
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The IUPAC name of (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one (CID 2263986) is (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one is Cc1ccc(C2=C/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)O2)cc1.
What is the InChIKey of (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The InChIKey is KKZKMUWGATWHGW-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15NO4/c1-12-3-7-15(8-4-12)18-11-16(19(21)24-18)9-14-6-5-13(2)17(10-14)20(22)23/h3-11H,1-2H3/b16-9+.
What are the key properties of (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)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 (3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 2263986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).