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

C28H28N2O6 — CID 98317624

IUPAC(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H28N2O6/c1-4-14-36-21-10-7-19(8-11-21)26(31)24-25(20-9-12-22(34-2)23(15-20)35-3)30(28(33)27(24)32)17-18-6-5-13-29-16-18/h5-13,15-16,25,31H,4,14,17H2,1-3H3/b26-24+/t25-/m0/s1
InChIKeyWWJIPBRBWPWFMN-IUKMQXEJSA-N
MW488.54 g/mol
LogP4.51
Rot. Bonds9

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

(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98317624) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID98317624
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H28N2O6/c1-4-14-36-21-10-7-19(8-11-21)26(31)24-25(20-9-12-22(34-2)23(15-20)35-3)30(28(33)27(24)32)17-18-6-5-13-29-16-18/h5-13,15-16,25,31H,4,14,17H2,1-3H3/b26-24+/t25-/m0/s1
InChIKeyWWJIPBRBWPWFMN-IUKMQXEJSA-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)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6181761
(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98376561
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 23765004
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312348
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6091631
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98323741
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98387176
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288550
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812579
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98321352

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98317624) is (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is WWJIPBRBWPWFMN-IUKMQXEJSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-4-14-36-21-10-7-19(8-11-21)26(31)24-25(20-9-12-22(34-2)23(15-20)35-3)30(28(33)27(24)32)17-18-6-5-13-29-16-18/h5-13,15-16,25,31H,4,14,17H2,1-3H3/b26-24+/t25-/m0/s1.
What are the key properties of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(3,4-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 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98317624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).