(4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C21H21N3O6 — CID 98538883

IUPAC(4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N/C(C)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H21N3O6/c1-13(22-15-5-9-17(30-2)10-6-15)18-19(23(11-12-25)21(27)20(18)26)14-3-7-16(8-4-14)24(28)29/h3-10,19,22,25H,11-12H2,1-2H3/b18-13-/t19-/m0/s1
InChIKeyRGFGIKCGKNMGPN-LJLZWOEMSA-N
MW411.41 g/mol
LogP2.43
Rot. Bonds7

About (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98538883) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98538883
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N/C(C)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H21N3O6/c1-13(22-15-5-9-17(30-2)10-6-15)18-19(23(11-12-25)21(27)20(18)26)14-3-7-16(8-4-14)24(28)29/h3-10,19,22,25H,11-12H2,1-2H3/b18-13-/t19-/m0/s1
InChIKeyRGFGIKCGKNMGPN-LJLZWOEMSA-N
XLogP2.43
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5085696
(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40502932
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612554
1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4020954
(4E,5R)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98317977
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98333695
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719149
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 73264006
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 42955355
(4Z)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5349243
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40960298

Frequently Asked Questions

What is the IUPAC name of (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98538883) is (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(N/C(C)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is RGFGIKCGKNMGPN-LJLZWOEMSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-13(22-15-5-9-17(30-2)10-6-15)18-19(23(11-12-25)21(27)20(18)26)14-3-7-16(8-4-14)24(28)29/h3-10,19,22,25H,11-12H2,1-2H3/b18-13-/t19-/m0/s1.
What are the key properties of (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 411.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5S)-1-(2-hydroxyethyl)-4-[1-(4-methoxyanilino)ethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98538883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).