(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C23H28N2O5 — CID 108656473

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccco2)c1
InChIInChI=1S/C23H28N2O5/c1-4-13-29-17-9-5-8-16(15-17)21(26)19-20(18-10-6-14-30-18)25(23(28)22(19)27)12-7-11-24(2)3/h5-6,8-10,14-15,20,26H,4,7,11-13H2,1-3H3/b21-19-
InChIKeyAJOKYSKPTRXTAB-VZCXRCSSSA-N
MW412.49 g/mol
LogP3.44
Rot. Bonds9

About (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108656473) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108656473
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccco2)c1
InChIInChI=1S/C23H28N2O5/c1-4-13-29-17-9-5-8-16(15-17)21(26)19-20(18-10-6-14-30-18)25(23(28)22(19)27)12-7-11-24(2)3/h5-6,8-10,14-15,20,26H,4,7,11-13H2,1-3H3/b21-19-
InChIKeyAJOKYSKPTRXTAB-VZCXRCSSSA-N
XLogP3.44
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.44
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

(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656474
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6287467
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121180
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 6121045
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473318
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6120956
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606696
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108656492
3-[(2R)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 6964385
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6120949
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6121169
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 98357141

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108656473) is (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccco2)c1.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is AJOKYSKPTRXTAB-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-13-29-17-9-5-8-16(15-17)21(26)19-20(18-10-6-14-30-18)25(23(28)22(19)27)12-7-11-24(2)3/h5-6,8-10,14-15,20,26H,4,7,11-13H2,1-3H3/b21-19-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 412.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108656473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).