5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one

C13H12ClNO2 — CID 171393743

IUPAC5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one
SMILESCN(C)C=C1C=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C13H12ClNO2/c1-15(2)8-10-7-12(17-13(10)16)9-3-5-11(14)6-4-9/h3-8H,1-2H3
InChIKeyQJOQKMWORJMQQX-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.68
Rot. Bonds2

About 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one

5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one (PubChem CID 171393743) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one
PubChem CID171393743
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one
SMILESCN(C)C=C1C=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C13H12ClNO2/c1-15(2)8-10-7-12(17-13(10)16)9-3-5-11(14)6-4-9/h3-8H,1-2H3
InChIKeyQJOQKMWORJMQQX-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one?
The IUPAC name of 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one (CID 171393743) is 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one is CN(C)C=C1C=C(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one?
The InChIKey is QJOQKMWORJMQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-15(2)8-10-7-12(17-13(10)16)9-3-5-11(14)6-4-9/h3-8H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one?
5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one has a molecular weight of 249.70 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(dimethylaminomethylidene)furan-2-one is sourced from PubChem (CID 171393743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).