4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one

C18H16FNO2 — CID 118721959

IUPAC4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one
SMILESCN(C)c1ccc(C2=C(c3ccccc3F)COC2=O)cc1
InChIInChI=1S/C18H16FNO2/c1-20(2)13-9-7-12(8-10-13)17-15(11-22-18(17)21)14-5-3-4-6-16(14)19/h3-10H,11H2,1-2H3
InChIKeyMXLKAVPCLLIMTM-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.36
Rot. Bonds3

About 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one

4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one (PubChem CID 118721959) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one
PubChem CID118721959
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one
SMILESCN(C)c1ccc(C2=C(c3ccccc3F)COC2=O)cc1
InChIInChI=1S/C18H16FNO2/c1-20(2)13-9-7-12(8-10-13)17-15(11-22-18(17)21)14-5-3-4-6-16(14)19/h3-10H,11H2,1-2H3
InChIKeyMXLKAVPCLLIMTM-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.36
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one (CID 118721959) is 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one is CN(C)c1ccc(C2=C(c3ccccc3F)COC2=O)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one?
The InChIKey is MXLKAVPCLLIMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-20(2)13-9-7-12(8-10-13)17-15(11-22-18(17)21)14-5-3-4-6-16(14)19/h3-10H,11H2,1-2H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one?
4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one has a molecular weight of 297.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one is sourced from PubChem (CID 118721959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).