4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione

C22H22FNO6S — CID 91225273

IUPAC4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione
SMILESCN1CC(C(=O)c2oc(C3CCS(=O)(=O)CC3)cc2Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H22FNO6S/c1-24-12-17(20(26)22(24)27)19(25)21-15(10-13-2-4-16(23)5-3-13)11-18(30-21)14-6-8-31(28,29)9-7-14/h2-5,11,14,17H,6-10,12H2,1H3
InChIKeyQTKCSIDGJNGRCJ-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.14
Rot. Bonds5

About 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione

4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione (PubChem CID 91225273) has the molecular formula C22H22FNO6S and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione
PubChem CID91225273
Molecular FormulaC22H22FNO6S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione
SMILESCN1CC(C(=O)c2oc(C3CCS(=O)(=O)CC3)cc2Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H22FNO6S/c1-24-12-17(20(26)22(24)27)19(25)21-15(10-13-2-4-16(23)5-3-13)11-18(30-21)14-6-8-31(28,29)9-7-14/h2-5,11,14,17H,6-10,12H2,1H3
InChIKeyQTKCSIDGJNGRCJ-UHFFFAOYSA-N
XLogP2.14
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione (CID 91225273) is 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione is CN1CC(C(=O)c2oc(C3CCS(=O)(=O)CC3)cc2Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione?
The InChIKey is QTKCSIDGJNGRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO6S/c1-24-12-17(20(26)22(24)27)19(25)21-15(10-13-2-4-16(23)5-3-13)11-18(30-21)14-6-8-31(28,29)9-7-14/h2-5,11,14,17H,6-10,12H2,1H3.
What are the key properties of 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione?
4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione has a molecular weight of 447.48 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 91225273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).