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

C20H17NO4 — CID 2277449

IUPAC(3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)O2)c(C)c1
InChIInChI=1S/C20H17NO4/c1-12-4-7-17(14(3)8-12)19-11-16(20(22)25-19)9-15-6-5-13(2)18(10-15)21(23)24/h4-11H,1-3H3/b16-9+
InChIKeyCIWOSHOAHHIHRM-CXUHLZMHSA-N
MW335.36 g/mol
LogP4.50
Rot. Bonds3

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

(3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one (PubChem CID 2277449) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one
PubChem CID2277449
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)O2)c(C)c1
InChIInChI=1S/C20H17NO4/c1-12-4-7-17(14(3)8-12)19-11-16(20(22)25-19)9-15-6-5-13(2)18(10-15)21(23)24/h4-11H,1-3H3/b16-9+
InChIKeyCIWOSHOAHHIHRM-CXUHLZMHSA-N
XLogP4.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.50
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 (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one (CID 2277449) is (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one is Cc1ccc(C2=C/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)O2)c(C)c1.
What is the InChIKey of (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one?
The InChIKey is CIWOSHOAHHIHRM-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12-4-7-17(14(3)8-12)19-11-16(20(22)25-19)9-15-6-5-13(2)18(10-15)21(23)24/h4-11H,1-3H3/b16-9+.
What are the key properties of (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one?
(3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one has a molecular weight of 335.36 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 2277449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).