(4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C28H25FN2O5 — CID 108707182

IUPAC(4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)ccc1F
InChIInChI=1S/C28H25FN2O5/c1-16-12-19(7-10-21(16)29)26(32)24-25(18-5-8-20(9-6-18)30(2)3)31(28(34)27(24)33)14-17-4-11-22-23(13-17)36-15-35-22/h4-13,25,32H,14-15H2,1-3H3/b26-24+
InChIKeyKZIFKDAEEHNLRL-SHHOIMCASA-N
MW488.52 g/mol
LogP4.55
Rot. Bonds5

About (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108707182) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108707182
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name(4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)ccc1F
InChIInChI=1S/C28H25FN2O5/c1-16-12-19(7-10-21(16)29)26(32)24-25(18-5-8-20(9-6-18)30(2)3)31(28(34)27(24)33)14-17-4-11-22-23(13-17)36-15-35-22/h4-13,25,32H,14-15H2,1-3H3/b26-24+
InChIKeyKZIFKDAEEHNLRL-SHHOIMCASA-N
XLogP4.55
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690470
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108719693
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581321
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108615873
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689397
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108706936
4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108706102
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690451
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689367
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98085442
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023803
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6081482

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108707182) is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)ccc1F.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is KZIFKDAEEHNLRL-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-16-12-19(7-10-21(16)29)26(32)24-25(18-5-8-20(9-6-18)30(2)3)31(28(34)27(24)33)14-17-4-11-22-23(13-17)36-15-35-22/h4-13,25,32H,14-15H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 488.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).