(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C20H19NO6 — CID 1089105

IUPAC(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc([C@@H]2NC(=O)C(=O)C2=C(O)c2cccc(OC)c2)ccc1O
InChIInChI=1S/C20H19NO6/c1-3-27-15-10-11(7-8-14(15)22)17-16(19(24)20(25)21-17)18(23)12-5-4-6-13(9-12)26-2/h4-10,17,22-23H,3H2,1-2H3,(H,21,25)/t17-/m0/s1
InChIKeyQKAPUQRVHLMQRU-KRWDZBQOSA-N
MW369.37 g/mol
LogP2.51
Rot. Bonds5

About (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1089105) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1089105
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc([C@@H]2NC(=O)C(=O)C2=C(O)c2cccc(OC)c2)ccc1O
InChIInChI=1S/C20H19NO6/c1-3-27-15-10-11(7-8-14(15)22)17-16(19(24)20(25)21-17)18(23)12-5-4-6-13(9-12)26-2/h4-10,17,22-23H,3H2,1-2H3,(H,21,25)/t17-/m0/s1
InChIKeyQKAPUQRVHLMQRU-KRWDZBQOSA-N
XLogP2.51
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
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)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1089104
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1089099
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 74081530
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715420
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3155866
4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4874493
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6275685
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716655
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716617
ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193908
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585390
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121662

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 1089105) is (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@@H]2NC(=O)C(=O)C2=C(O)c2cccc(OC)c2)ccc1O.
What is the InChIKey of (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is QKAPUQRVHLMQRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO6/c1-3-27-15-10-11(7-8-14(15)22)17-16(19(24)20(25)21-17)18(23)12-5-4-6-13(9-12)26-2/h4-10,17,22-23H,3H2,1-2H3,(H,21,25)/t17-/m0/s1.
What are the key properties of (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 369.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1089105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).