(3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one

C22H23NO2 — CID 2242027

IUPAC(3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCCN(CC)c1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1
InChIInChI=1S/C22H23NO2/c1-4-23(5-2)20-12-8-17(9-13-20)14-19-15-21(25-22(19)24)18-10-6-16(3)7-11-18/h6-15H,4-5H2,1-3H3/b19-14+
InChIKeyVBCIZBUZDRQJTE-XMHGGMMESA-N
MW333.43 g/mol
LogP4.82
Rot. Bonds5

About (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one

(3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one (PubChem CID 2242027) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one
PubChem CID2242027
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCCN(CC)c1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1
InChIInChI=1S/C22H23NO2/c1-4-23(5-2)20-12-8-17(9-13-20)14-19-15-21(25-22(19)24)18-10-6-16(3)7-11-18/h6-15H,4-5H2,1-3H3/b19-14+
InChIKeyVBCIZBUZDRQJTE-XMHGGMMESA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one?
The IUPAC name of (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one (CID 2242027) is (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one is CCN(CC)c1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1.
What is the InChIKey of (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one?
The InChIKey is VBCIZBUZDRQJTE-XMHGGMMESA-N. The full InChI is InChI=1S/C22H23NO2/c1-4-23(5-2)20-12-8-17(9-13-20)14-19-15-21(25-22(19)24)18-10-6-16(3)7-11-18/h6-15H,4-5H2,1-3H3/b19-14+.
What are the key properties of (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one?
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one has a molecular weight of 333.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(diethylamino)phenyl]methylidene]-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 2242027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).