(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C24H18ClNO6 — CID 108647358

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2cccc(O)c2)cc1Cl
InChIInChI=1S/C24H18ClNO6/c1-32-19-10-9-14(12-16(19)25)22(29)20-21(13-5-4-6-15(27)11-13)26(24(31)23(20)30)17-7-2-3-8-18(17)28/h2-12,21,27-29H,1H3/b22-20-
InChIKeyIXHNXTYBHVBDGW-XDOYNYLZSA-N
MW451.86 g/mol
LogP4.39
Rot. Bonds4

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108647358) has the molecular formula C24H18ClNO6 and a molecular weight of 451.86 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108647358
Molecular FormulaC24H18ClNO6
Molecular Weight451.86 g/mol
Exact Mass451.08
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2cccc(O)c2)cc1Cl
InChIInChI=1S/C24H18ClNO6/c1-32-19-10-9-14(12-16(19)25)22(29)20-21(13-5-4-6-15(27)11-13)26(24(31)23(20)30)17-7-2-3-8-18(17)28/h2-12,21,27-29H,1H3/b22-20-
InChIKeyIXHNXTYBHVBDGW-XDOYNYLZSA-N
XLogP4.39
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575836
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712155
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647405
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647410
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648855
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618786
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630080
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605122
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681671
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630428
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625715
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681640

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108647358) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2cccc(O)c2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IXHNXTYBHVBDGW-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H18ClNO6/c1-32-19-10-9-14(12-16(19)25)22(29)20-21(13-5-4-6-15(27)11-13)26(24(31)23(20)30)17-7-2-3-8-18(17)28/h2-12,21,27-29H,1H3/b22-20-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.86 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108647358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).