4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C28H27NO6 — CID 4632136

IUPAC4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H27NO6/c1-33-16-8-15-29-25(19-9-6-14-23(17-19)35-21-11-4-3-5-12-21)24(27(31)28(29)32)26(30)20-10-7-13-22(18-20)34-2/h3-7,9-14,17-18,25,30H,8,15-16H2,1-2H3
InChIKeyHHGMMBCHBZOBJC-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.95
Rot. Bonds9

About 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4632136) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID4632136
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H27NO6/c1-33-16-8-15-29-25(19-9-6-14-23(17-19)35-21-11-4-3-5-12-21)24(27(31)28(29)32)26(30)20-10-7-13-22(18-20)34-2/h3-7,9-14,17-18,25,30H,8,15-16H2,1-2H3
InChIKeyHHGMMBCHBZOBJC-UHFFFAOYSA-N
XLogP4.95
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169888
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613580
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4632945
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613551
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 41038989
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108711648
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153180
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6997030
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169754
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6056038
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169825
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169890

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 4632136) is 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HHGMMBCHBZOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-33-16-8-15-29-25(19-9-6-14-23(17-19)35-21-11-4-3-5-12-21)24(27(31)28(29)32)26(30)20-10-7-13-22(18-20)34-2/h3-7,9-14,17-18,25,30H,8,15-16H2,1-2H3.
What are the key properties of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 473.53 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4632136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).