(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione

C25H32N2O5 — CID 6287467

IUPAC(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccco2)c1
InChIInChI=1S/C25H32N2O5/c1-4-7-15-31-19-11-8-10-18(17-19)23(28)21-22(20-12-9-16-32-20)27(25(30)24(21)29)14-13-26(5-2)6-3/h8-12,16-17,22,28H,4-7,13-15H2,1-3H3/b23-21+
InChIKeyJOHMMXCVZKPMNQ-XTQSDGFTSA-N
MW440.54 g/mol
LogP4.22
Rot. Bonds11

About (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 6287467) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID6287467
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccco2)c1
InChIInChI=1S/C25H32N2O5/c1-4-7-15-31-19-11-8-10-18(17-19)23(28)21-22(20-12-9-16-32-20)27(25(30)24(21)29)14-13-26(5-2)6-3/h8-12,16-17,22,28H,4-7,13-15H2,1-3H3/b23-21+
InChIKeyJOHMMXCVZKPMNQ-XTQSDGFTSA-N
XLogP4.22
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656473
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5163710
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157238
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3351397
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157241
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6287531
3-[(2R)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 6964385
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656474
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 5117833
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6122481
(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6133705
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606696

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 6287467) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccco2)c1.
What is the InChIKey of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is JOHMMXCVZKPMNQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-4-7-15-31-19-11-8-10-18(17-19)23(28)21-22(20-12-9-16-32-20)27(25(30)24(21)29)14-13-26(5-2)6-3/h8-12,16-17,22,28H,4-7,13-15H2,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 440.54 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6287467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).