(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C25H28N2O7 — CID 98420542

IUPAC(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C25H28N2O7/c1-4-5-12-34-20-10-9-18(14-16(20)2)23(28)21-22(17-7-6-8-19(15-17)27(31)32)26(11-13-33-3)25(30)24(21)29/h6-10,14-15,22,28H,4-5,11-13H2,1-3H3/b23-21+/t22-/m1/s1
InChIKeyALTKEMYHGQEXDS-HOGKFDNTSA-N
MW468.51 g/mol
LogP4.15
Rot. Bonds10

About (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98420542) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98420542
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C25H28N2O7/c1-4-5-12-34-20-10-9-18(14-16(20)2)23(28)21-22(17-7-6-8-19(15-17)27(31)32)26(11-13-33-3)25(30)24(21)29/h6-10,14-15,22,28H,4-5,11-13H2,1-3H3/b23-21+/t22-/m1/s1
InChIKeyALTKEMYHGQEXDS-HOGKFDNTSA-N
XLogP4.15
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
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

(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40909683
4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5133208
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6280164
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371754
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6081385
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40928339
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41043152
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5180473
(4E,5R)-5-(4-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98420516
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98347047
(4E,5S)-5-(4-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98420515
4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4698722

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 98420542) is (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is ALTKEMYHGQEXDS-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-4-5-12-34-20-10-9-18(14-16(20)2)23(28)21-22(17-7-6-8-19(15-17)27(31)32)26(11-13-33-3)25(30)24(21)29/h6-10,14-15,22,28H,4-5,11-13H2,1-3H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 468.51 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98420542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).