(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H28N2O6 — CID 41058716

IUPAC(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C28H28N2O6/c1-4-15-36-20-12-10-19(11-13-20)25(31)23-24(21-8-5-9-22(34-2)27(21)35-3)30(28(33)26(23)32)17-18-7-6-14-29-16-18/h5-14,16,24,31H,4,15,17H2,1-3H3/t24-/m0/s1
InChIKeyIXBHETSOZXWSGS-DEOSSOPVSA-N
MW488.54 g/mol
LogP4.51
Rot. Bonds9

About (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41058716) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID41058716
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C28H28N2O6/c1-4-15-36-20-12-10-19(11-13-20)25(31)23-24(21-8-5-9-22(34-2)27(21)35-3)30(28(33)26(23)32)17-18-7-6-14-29-16-18/h5-14,16,24,31H,4,15,17H2,1-3H3/t24-/m0/s1
InChIKeyIXBHETSOZXWSGS-DEOSSOPVSA-N
XLogP4.51
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
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,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98376390
5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2919085
5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3803189
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40984496
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324255
(4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98325367
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579804
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40916624
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317624
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122827

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 41058716) is (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1.
What is the InChIKey of (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is IXBHETSOZXWSGS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-4-15-36-20-12-10-19(11-13-20)25(31)23-24(21-8-5-9-22(34-2)27(21)35-3)30(28(33)26(23)32)17-18-7-6-14-29-16-18/h5-14,16,24,31H,4,15,17H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41058716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).