(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

C26H26N2O5 — CID 108611847

IUPAC(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1O
InChIInChI=1S/C26H26N2O5/c1-27(2)13-14-28-23(17-11-12-21(33-3)20(29)15-17)22(25(31)26(28)32)24(30)19-10-6-8-16-7-4-5-9-18(16)19/h4-12,15,23,29-30H,13-14H2,1-3H3/b24-22-
InChIKeyLYGQNUFWLCDNDI-GYHWCHFESA-N
MW446.50 g/mol
LogP3.54
Rot. Bonds6

About (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108611847) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108611847
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1O
InChIInChI=1S/C26H26N2O5/c1-27(2)13-14-28-23(17-11-12-21(33-3)20(29)15-17)22(25(31)26(28)32)24(30)19-10-6-8-16-7-4-5-9-18(16)19/h4-12,15,23,29-30H,13-14H2,1-3H3/b24-22-
InChIKeyLYGQNUFWLCDNDI-GYHWCHFESA-N
XLogP3.54
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
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'}

Analyze (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634787
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108585377
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 18828624
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597569
(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703438
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648344
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 18828450
(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108656555
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447949
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5438672

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108611847) is (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1O.
What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is LYGQNUFWLCDNDI-GYHWCHFESA-N. The full InChI is InChI=1S/C26H26N2O5/c1-27(2)13-14-28-23(17-11-12-21(33-3)20(29)15-17)22(25(31)26(28)32)24(30)19-10-6-8-16-7-4-5-9-18(16)19/h4-12,15,23,29-30H,13-14H2,1-3H3/b24-22-.
What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 446.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108611847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).