1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione

C19H18FNO6 — CID 90721936

IUPAC1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC(O)CO)CC1C(=O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C19H18FNO6/c20-12-3-1-11(2-4-12)7-14-5-6-16(27-14)17(24)15-9-21(8-13(23)10-22)19(26)18(15)25/h1-6,13,15,22-23H,7-10H2
InChIKeyBXPSCHOLVNPUBG-UHFFFAOYSA-N
MW375.35 g/mol
LogP0.57
Rot. Bonds7

About 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione

1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione (PubChem CID 90721936) has the molecular formula C19H18FNO6 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione
PubChem CID90721936
Molecular FormulaC19H18FNO6
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC(O)CO)CC1C(=O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C19H18FNO6/c20-12-3-1-11(2-4-12)7-14-5-6-16(27-14)17(24)15-9-21(8-13(23)10-22)19(26)18(15)25/h1-6,13,15,22-23H,7-10H2
InChIKeyBXPSCHOLVNPUBG-UHFFFAOYSA-N
XLogP0.57
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
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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Related Compounds

3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-isopropyl-2H-pyrrol-5-one
CID 513238
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 22937611
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 22937735
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 22937804
1-cyclopentyl-3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-2H-pyrrol-5-one
CID 22937874
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 22937929
5-(2-Fluorophenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2937580
1-(furan-2-yl)-2-[(2R,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone
CID 72206396
1-(furan-2-yl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone
CID 73352134
5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-3-hydroxy-4-[(5-methylfuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
CID 2935390
4-[(4-Fluorophenyl)carbonyl]-5-(2-furyl)-3-hydroxy-1-(oxolan-2-ylmethyl)-3-pyr rolin-2-one
CID 16189720
1-(furan-2-yl)-2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone
CID 72206570

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione (CID 90721936) is 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CC(O)CO)CC1C(=O)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione?
The InChIKey is BXPSCHOLVNPUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO6/c20-12-3-1-11(2-4-12)7-14-5-6-16(27-14)17(24)15-9-21(8-13(23)10-22)19(26)18(15)25/h1-6,13,15,22-23H,7-10H2.
What are the key properties of 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione?
1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione has a molecular weight of 375.35 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 90721936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).