1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C22H22N2O8 — CID 5085696

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H22N2O8/c1-31-17-8-4-15(5-9-17)20(26)18-19(14-2-6-16(7-3-14)24(29)30)23(22(28)21(18)27)10-12-32-13-11-25/h2-9,19,25-26H,10-13H2,1H3
InChIKeySMCIKDZGLMKMIT-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.03
Rot. Bonds9

About 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 5085696) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID5085696
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H22N2O8/c1-31-17-8-4-15(5-9-17)20(26)18-19(14-2-6-16(7-3-14)24(29)30)23(22(28)21(18)27)10-12-32-13-11-25/h2-9,19,25-26H,10-13H2,1H3
InChIKeySMCIKDZGLMKMIT-UHFFFAOYSA-N
XLogP2.03
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)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

(5R)-5-(4-ethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 41065035
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41084554
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6039801
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4520595
(5R)-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 41069920
(4E,5S)-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98325838
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3843806
(5S)-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 41069922
5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3797213
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612554
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3623616
5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4081419

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 5085696) is 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is SMCIKDZGLMKMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-31-17-8-4-15(5-9-17)20(26)18-19(14-2-6-16(7-3-14)24(29)30)23(22(28)21(18)27)10-12-32-13-11-25/h2-9,19,25-26H,10-13H2,1H3.
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 442.42 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5085696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).