(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one

C21H21NO2 — CID 2301109

IUPAC(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one
SMILESCCc1ccc(C2=C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIInChI=1S/C21H21NO2/c1-4-15-5-9-17(10-6-15)20-14-18(21(23)24-20)13-16-7-11-19(12-8-16)22(2)3/h5-14H,4H2,1-3H3/b18-13-
InChIKeyBFNMYTSPHBBCNU-AQTBWJFISA-N
MW319.40 g/mol
LogP4.30
Rot. Bonds4

About (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one

(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one (PubChem CID 2301109) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one
PubChem CID2301109
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one
SMILESCCc1ccc(C2=C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIInChI=1S/C21H21NO2/c1-4-15-5-9-17(10-6-15)20-14-18(21(23)24-20)13-16-7-11-19(12-8-16)22(2)3/h5-14H,4H2,1-3H3/b18-13-
InChIKeyBFNMYTSPHBBCNU-AQTBWJFISA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.30
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 (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one?
The IUPAC name of (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one (CID 2301109) is (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one.
What is the SMILES notation for (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one?
The canonical SMILES for (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one is CCc1ccc(C2=C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1.
What is the InChIKey of (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one?
The InChIKey is BFNMYTSPHBBCNU-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21NO2/c1-4-15-5-9-17(10-6-15)20-14-18(21(23)24-20)13-16-7-11-19(12-8-16)22(2)3/h5-14H,4H2,1-3H3/b18-13-.
What are the key properties of (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one?
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one has a molecular weight of 319.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one is sourced from PubChem (CID 2301109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).