1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C22H25FN2O5 — CID 5145839

IUPAC1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cc1F
InChIInChI=1S/C22H25FN2O5/c1-13(2)30-16-8-7-14(12-15(16)23)20(26)18-19(17-6-5-11-29-17)25(10-9-24(3)4)22(28)21(18)27/h5-8,11-13,19,26H,9-10H2,1-4H3
InChIKeyYMKHACGJVFYSHF-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.19
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 5145839) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID5145839
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cc1F
InChIInChI=1S/C22H25FN2O5/c1-13(2)30-16-8-7-14(12-15(16)23)20(26)18-19(17-6-5-11-29-17)25(10-9-24(3)4)22(28)21(18)27/h5-8,11-13,19,26H,9-10H2,1-4H3
InChIKeyYMKHACGJVFYSHF-UHFFFAOYSA-N
XLogP3.19
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 3433154
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 98357141
(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5389208
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108656529
(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656576
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656446
(4E,5R)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98359288
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656474
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98353335
(4Z)-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656903
(4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 6131626
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 5145839) is 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cc1F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is YMKHACGJVFYSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-13(2)30-16-8-7-14(12-15(16)23)20(26)18-19(17-6-5-11-29-17)25(10-9-24(3)4)22(28)21(18)27/h5-8,11-13,19,26H,9-10H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 416.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5145839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).