(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C27H29N3O5 — CID 98378517

IUPAC(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C27H29N3O5/c1-3-17-35-22-11-5-19(6-12-22)24-23(25(31)20-7-9-21(34-2)10-8-20)26(32)27(33)30(24)15-4-14-29-16-13-28-18-29/h5-13,16,18,24,31H,3-4,14-15,17H2,1-2H3/b25-23+/t24-/m0/s1
InChIKeyNDCGJCBBPNKPBG-NXLSWJSLSA-N
MW475.55 g/mol
LogP4.19
Rot. Bonds10

About (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98378517) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98378517
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C27H29N3O5/c1-3-17-35-22-11-5-19(6-12-22)24-23(25(31)20-7-9-21(34-2)10-8-20)26(32)27(33)30(24)15-4-14-29-16-13-28-18-29/h5-13,16,18,24,31H,3-4,14-15,17H2,1-2H3/b25-23+/t24-/m0/s1
InChIKeyNDCGJCBBPNKPBG-NXLSWJSLSA-N
XLogP4.19
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5196130
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40845859
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40845857
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98314560
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98319965
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5447682
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387126
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1050222
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5346815
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3365905
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119613
methyl 4-[(2R)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27880446

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 98378517) is (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NDCGJCBBPNKPBG-NXLSWJSLSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-17-35-22-11-5-19(6-12-22)24-23(25(31)20-7-9-21(34-2)10-8-20)26(32)27(33)30(24)15-4-14-29-16-13-28-18-29/h5-13,16,18,24,31H,3-4,14-15,17H2,1-2H3/b25-23+/t24-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 475.55 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98378517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).