(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C25H27NO7 — CID 26879034

IUPAC(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCCOc1cc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O
InChIInChI=1S/C25H27NO7/c1-3-32-20-13-16(8-11-19(20)27)22-21(23(28)15-6-9-17(31-2)10-7-15)24(29)25(30)26(22)14-18-5-4-12-33-18/h6-11,13,18,22,27-28H,3-5,12,14H2,1-2H3/t18-,22+/m0/s1
InChIKeyZXNIIEKYCMLKEY-PGRDOPGGSA-N
MW453.49 g/mol
LogP3.40
Rot. Bonds7

About (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 26879034) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID26879034
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCCOc1cc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O
InChIInChI=1S/C25H27NO7/c1-3-32-20-13-16(8-11-19(20)27)22-21(23(28)15-6-9-17(31-2)10-7-15)24(29)25(30)26(22)14-18-5-4-12-33-18/h6-11,13,18,22,27-28H,3-5,12,14H2,1-2H3/t18-,22+/m0/s1
InChIKeyZXNIIEKYCMLKEY-PGRDOPGGSA-N
XLogP3.40
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.40
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

(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303062
5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 5093566
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080381
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080380
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4634219
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98374117
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080378
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4633524
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693207
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395096
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 26879034) is (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is CCOc1cc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O.
What is the InChIKey of (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is ZXNIIEKYCMLKEY-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H27NO7/c1-3-32-20-13-16(8-11-19(20)27)22-21(23(28)15-6-9-17(31-2)10-7-15)24(29)25(30)26(22)14-18-5-4-12-33-18/h6-11,13,18,22,27-28H,3-5,12,14H2,1-2H3/t18-,22+/m0/s1.
What are the key properties of (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 453.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 26879034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).