(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

C26H21Cl2NO5 — CID 108680157

IUPAC(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C26H21Cl2NO5/c1-14-5-4-6-17(11-14)29-23(15-7-9-18(27)19(28)12-15)22(25(31)26(29)32)24(30)16-8-10-20(33-2)21(13-16)34-3/h4-13,23,30H,1-3H3/b24-22-
InChIKeyMLYURTHWZQPQLM-GYHWCHFESA-N
MW498.36 g/mol
LogP5.95
Rot. Bonds5

About (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108680157) has the molecular formula C26H21Cl2NO5 and a molecular weight of 498.36 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108680157
Molecular FormulaC26H21Cl2NO5
Molecular Weight498.36 g/mol
Exact Mass497.08
IUPAC Name(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C26H21Cl2NO5/c1-14-5-4-6-17(11-14)29-23(15-7-9-18(27)19(28)12-15)22(25(31)26(29)32)24(30)16-8-10-20(33-2)21(13-16)34-3/h4-13,23,30H,1-3H3/b24-22-
InChIKeyMLYURTHWZQPQLM-GYHWCHFESA-N
XLogP5.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108580891
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679962
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680195
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616553
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625562
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668297
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680180
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642247
(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682344
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711894
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713050
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618586

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108680157) is (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is MLYURTHWZQPQLM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21Cl2NO5/c1-14-5-4-6-17(11-14)29-23(15-7-9-18(27)19(28)12-15)22(25(31)26(29)32)24(30)16-8-10-20(33-2)21(13-16)34-3/h4-13,23,30H,1-3H3/b24-22-.
What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.36 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).