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

C23H25NO7 — CID 27543391

IUPAC(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C23H25NO7/c1-4-31-16-8-5-14(6-9-16)21(26)19-20(15-7-10-17(25)18(13-15)30-3)24(11-12-29-2)23(28)22(19)27/h5-10,13,20,25-26H,4,11-12H2,1-3H3/t20-/m1/s1
InChIKeyYTSRJTWZZUHVPC-HXUWFJFHSA-N
MW427.45 g/mol
LogP2.87
Rot. Bonds8

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

(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 27543391) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID27543391
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C23H25NO7/c1-4-31-16-8-5-14(6-9-16)21(26)19-20(15-7-10-17(25)18(13-15)30-3)24(11-12-29-2)23(28)22(19)27/h5-10,13,20,25-26H,4,11-12H2,1-3H3/t20-/m1/s1
InChIKeyYTSRJTWZZUHVPC-HXUWFJFHSA-N
XLogP2.87
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
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

(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5291523
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1033028
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41033856
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7371750
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108696958
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3148653
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6118888
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169667
(5R)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40928344
(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6119221
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7395113

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 27543391) is (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[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-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is YTSRJTWZZUHVPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25NO7/c1-4-31-16-8-5-14(6-9-16)21(26)19-20(15-7-10-17(25)18(13-15)30-3)24(11-12-29-2)23(28)22(19)27/h5-10,13,20,25-26H,4,11-12H2,1-3H3/t20-/m1/s1.
What are the key properties of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 427.45 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27543391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).