(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C27H32N2O7 — CID 5447991

IUPAC(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(C)c1
InChIInChI=1S/C27H32N2O7/c1-17-15-18(33-2)5-7-20(17)25(30)23-24(21-16-19(34-3)6-8-22(21)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,24,30H,9-14H2,1-4H3/b25-23+/t24-/m0/s1
InChIKeyYSMNIWDXTPLJFZ-NXLSWJSLSA-N
MW496.56 g/mol
LogP2.77
Rot. Bonds8

About (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 5447991) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID5447991
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(C)c1
InChIInChI=1S/C27H32N2O7/c1-17-15-18(33-2)5-7-20(17)25(30)23-24(21-16-19(34-3)6-8-22(21)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,24,30H,9-14H2,1-4H3/b25-23+/t24-/m0/s1
InChIKeyYSMNIWDXTPLJFZ-NXLSWJSLSA-N
XLogP2.77
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1168276
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28630245
5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2927340
(4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40914286
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3476410
(5R)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1161800
(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1071582
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5437279
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40838648
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3716507
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1161740
5-(2,5-dimethoxyphenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3303733

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 5447991) is (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(C)c1.
What is the InChIKey of (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is YSMNIWDXTPLJFZ-NXLSWJSLSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-17-15-18(33-2)5-7-20(17)25(30)23-24(21-16-19(34-3)6-8-22(21)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,24,30H,9-14H2,1-4H3/b25-23+/t24-/m0/s1.
What are the key properties of (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5447991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).