(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C26H24N4O6 — CID 41007877

IUPAC(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H24N4O6/c1-2-15-36-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(16-19)30(34)35)29(26(33)25(22)32)13-4-12-28-14-11-27-17-28/h2-3,5-11,14,16-17,23,31H,1,4,12-13,15H2/t23-/m1/s1
InChIKeyDZBZWTQELGOVIC-HSZRJFAPSA-N
MW488.50 g/mol
LogP3.87
Rot. Bonds10

About (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 41007877) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID41007877
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H24N4O6/c1-2-15-36-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(16-19)30(34)35)29(26(33)25(22)32)13-4-12-28-14-11-27-17-28/h2-3,5-11,14,16-17,23,31H,1,4,12-13,15H2/t23-/m1/s1
InChIKeyDZBZWTQELGOVIC-HSZRJFAPSA-N
XLogP3.87
TPSA127.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98189296
(4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6023782
(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98376896
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40846399
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191792
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190147
(5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40845534
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190197
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40914876
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40857800
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 27304307
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864060

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 41007877) is (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is DZBZWTQELGOVIC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-2-15-36-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(16-19)30(34)35)29(26(33)25(22)32)13-4-12-28-14-11-27-17-28/h2-3,5-11,14,16-17,23,31H,1,4,12-13,15H2/t23-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 488.50 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41007877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).