(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C28H27NO6 — CID 1033028

IUPAC(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C28H27NO6/c1-3-35-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(30)23(17-20)34-2)29(28(33)27(24)32)16-15-18-7-5-4-6-8-18/h4-14,17,25,30-31H,3,15-16H2,1-2H3/t25-/m1/s1
InChIKeyFFSNTHCWFUFBHN-RUZDIDTESA-N
MW473.53 g/mol
LogP4.46
Rot. Bonds8

About (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 1033028) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID1033028
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C28H27NO6/c1-3-35-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(30)23(17-20)34-2)29(28(33)27(24)32)16-15-18-7-5-4-6-8-18/h4-14,17,25,30-31H,3,15-16H2,1-2H3/t25-/m1/s1
InChIKeyFFSNTHCWFUFBHN-RUZDIDTESA-N
XLogP4.46
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 27543391
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3405126
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3405222
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3470031
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6262650
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41069544
5-(4-butoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3387704
(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18811490
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3390964
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5291523
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98374244
(4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98381026

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 1033028) is (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is FFSNTHCWFUFBHN-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27NO6/c1-3-35-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(30)23(17-20)34-2)29(28(33)27(24)32)16-15-18-7-5-4-6-8-18/h4-14,17,25,30-31H,3,15-16H2,1-2H3/t25-/m1/s1.
What are the key properties of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 473.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1033028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).