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

C21H20N2O7 — CID 7461502

IUPAC(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCOCCO)[C@H](c2ccccc2)C1=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O7/c24-10-12-30-11-9-22-18(14-5-2-1-3-6-14)17(20(26)21(22)27)19(25)15-7-4-8-16(13-15)23(28)29/h1-8,13,18,24-25H,9-12H2/t18-/m1/s1
InChIKeyXXPGXDOOUDWQJC-GOSISDBHSA-N
MW412.40 g/mol
LogP2.03
Rot. Bonds8

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

(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 7461502) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID7461502
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCOCCO)[C@H](c2ccccc2)C1=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O7/c24-10-12-30-11-9-22-18(14-5-2-1-3-6-14)17(20(26)21(22)27)19(25)15-7-4-8-16(13-15)23(28)29/h1-8,13,18,24-25H,9-12H2/t18-/m1/s1
InChIKeyXXPGXDOOUDWQJC-GOSISDBHSA-N
XLogP2.03
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41069528
(4E,5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98382132
methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 4310040
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4520595
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 40592716
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6060753
(4E,5R)-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98382700
5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3821524
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41081441
(5R)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605573
5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3797213
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6039801

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 7461502) is (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2)C1=C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is XXPGXDOOUDWQJC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2O7/c24-10-12-30-11-9-22-18(14-5-2-1-3-6-14)17(20(26)21(22)27)19(25)15-7-4-8-16(13-15)23(28)29/h1-8,13,18,24-25H,9-12H2/t18-/m1/s1.
What are the key properties of (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 412.40 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 7461502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).