(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C25H28N2O7 — CID 18811644

IUPAC(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28N2O7/c1-16(2)15-34-20-11-7-18(8-12-20)23(28)21-22(17-5-9-19(10-6-17)27(31)32)26(13-4-14-33-3)25(30)24(21)29/h5-12,16,22,28H,4,13-15H2,1-3H3/b23-21+
InChIKeyMPACBOWZAYMINC-XTQSDGFTSA-N
MW468.51 g/mol
LogP4.09
Rot. Bonds10

About (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 18811644) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID18811644
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28N2O7/c1-16(2)15-34-20-11-7-18(8-12-20)23(28)21-22(17-5-9-19(10-6-17)27(31)32)26(13-4-14-33-3)25(30)24(21)29/h5-12,16,22,28H,4,13-15H2,1-3H3/b23-21+
InChIKeyMPACBOWZAYMINC-XTQSDGFTSA-N
XLogP4.09
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 ≤ 54.09
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

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612554
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40984226
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811689
(4E,5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98380352
(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 26478917
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7349163
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982716
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982713
(5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40964892
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18811526
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 3689429
(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41080182

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 18811644) is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is MPACBOWZAYMINC-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-16(2)15-34-20-11-7-18(8-12-20)23(28)21-22(17-5-9-19(10-6-17)27(31)32)26(13-4-14-33-3)25(30)24(21)29/h5-12,16,22,28H,4,13-15H2,1-3H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 468.51 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18811644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).