(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione

C26H22ClNO7 — CID 108676336

IUPAC(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2cc(Cl)c(O)c(OC)c2)c1
InChIInChI=1S/C26H22ClNO7/c1-33-16-9-10-19(34-2)17(13-16)23(29)21-22(14-11-18(27)24(30)20(12-14)35-3)28(26(32)25(21)31)15-7-5-4-6-8-15/h4-13,22,29-30H,1-3H3/b23-21+
InChIKeyWPJMJHJQCAODBL-XTQSDGFTSA-N
MW495.92 g/mol
LogP4.70
Rot. Bonds6

About (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione

(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108676336) has the molecular formula C26H22ClNO7 and a molecular weight of 495.92 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
PubChem CID108676336
Molecular FormulaC26H22ClNO7
Molecular Weight495.92 g/mol
Exact Mass495.11
IUPAC Name(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2cc(Cl)c(O)c(OC)c2)c1
InChIInChI=1S/C26H22ClNO7/c1-33-16-9-10-19(34-2)17(13-16)23(29)21-22(14-11-18(27)24(30)20(12-14)35-3)28(26(32)25(21)31)15-7-5-4-6-8-15/h4-13,22,29-30H,1-3H3/b23-21+
InChIKeyWPJMJHJQCAODBL-XTQSDGFTSA-N
XLogP4.70
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 54.70
H-Bond Donors ≤ 52
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-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108676381
(4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108676359
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676771
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633205
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580968
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676753
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638867
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579377
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626161
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596858
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669988
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583602

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione (CID 108676336) is (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2cc(Cl)c(O)c(OC)c2)c1.
What is the InChIKey of (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione?
The InChIKey is WPJMJHJQCAODBL-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H22ClNO7/c1-33-16-9-10-19(34-2)17(13-16)23(29)21-22(14-11-18(27)24(30)20(12-14)35-3)28(26(32)25(21)31)15-7-5-4-6-8-15/h4-13,22,29-30H,1-3H3/b23-21+.
What are the key properties of (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione?
(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 495.92 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108676336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).