(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione

C26H22ClNO7 — CID 108676381

IUPAC(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C26H22ClNO7/c1-33-17-10-7-11-18(34-2)20(17)24(30)21-22(14-12-16(27)23(29)19(13-14)35-3)28(26(32)25(21)31)15-8-5-4-6-9-15/h4-13,22,29-30H,1-3H3/b24-21+
InChIKeyZNOBRBQZHZLFQQ-DARPEHSRSA-N
MW495.92 g/mol
LogP4.70
Rot. Bonds6

About (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione

(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108676381) 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-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
PubChem CID108676381
Molecular FormulaC26H22ClNO7
Molecular Weight495.92 g/mol
Exact Mass495.11
IUPAC Name(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C26H22ClNO7/c1-33-17-10-7-11-18(34-2)20(17)24(30)21-22(14-12-16(27)23(29)19(13-14)35-3)28(26(32)25(21)31)15-8-5-4-6-9-15/h4-13,22,29-30H,1-3H3/b24-21+
InChIKeyZNOBRBQZHZLFQQ-DARPEHSRSA-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

(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-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108676336
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647475
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639149
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629762
(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678982
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578900
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108688524
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596796
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596858
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647412
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108631960

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione (CID 108676381) is (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2c2ccccc2)cc(Cl)c1O.
What is the InChIKey of (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione?
The InChIKey is ZNOBRBQZHZLFQQ-DARPEHSRSA-N. The full InChI is InChI=1S/C26H22ClNO7/c1-33-17-10-7-11-18(34-2)20(17)24(30)21-22(14-12-16(27)23(29)19(13-14)35-3)28(26(32)25(21)31)15-8-5-4-6-9-15/h4-13,22,29-30H,1-3H3/b24-21+.
What are the key properties of (4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione?
(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-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-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108676381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).