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

C25H27NO6 — CID 40995391

IUPAC(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H27NO6/c1-3-31-19-12-6-16(7-13-19)22-21(23(27)17-8-10-18(30-2)11-9-17)24(28)25(29)26(22)15-20-5-4-14-32-20/h6-13,20,22,27H,3-5,14-15H2,1-2H3/t20-,22-/m0/s1
InChIKeyFEJGEZPOFYHAJE-UNMCSNQZSA-N
MW437.49 g/mol
LogP3.69
Rot. Bonds7

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

(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 40995391) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID40995391
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H27NO6/c1-3-31-19-12-6-16(7-13-19)22-21(23(27)17-8-10-18(30-2)11-9-17)24(28)25(29)26(22)15-20-5-4-14-32-20/h6-13,20,22,27H,3-5,14-15H2,1-2H3/t20-,22-/m0/s1
InChIKeyFEJGEZPOFYHAJE-UNMCSNQZSA-N
XLogP3.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634193
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125655
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3380422
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 11841988
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1295636
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98377991
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98387133
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3296443
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 6995120
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98338345
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 26879034
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595175

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 40995391) is (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1.
What is the InChIKey of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is FEJGEZPOFYHAJE-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H27NO6/c1-3-31-19-12-6-16(7-13-19)22-21(23(27)17-8-10-18(30-2)11-9-17)24(28)25(29)26(22)15-20-5-4-14-32-20/h6-13,20,22,27H,3-5,14-15H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 437.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 40995391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).