(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C27H24ClNO6 — CID 108702080

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2cccc(C)c2)cc(OC)c1OC
InChIInChI=1S/C27H24ClNO6/c1-15-7-5-10-19(11-15)29-23(17-13-20(33-2)26(35-4)21(14-17)34-3)22(25(31)27(29)32)24(30)16-8-6-9-18(28)12-16/h5-14,23,30H,1-4H3/b24-22+
InChIKeyILAREUAVGPIDQO-ZNTNEXAZSA-N
MW493.94 g/mol
LogP5.30
Rot. Bonds6

About (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702080) has the molecular formula C27H24ClNO6 and a molecular weight of 493.94 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108702080
Molecular FormulaC27H24ClNO6
Molecular Weight493.94 g/mol
Exact Mass493.13
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2cccc(C)c2)cc(OC)c1OC
InChIInChI=1S/C27H24ClNO6/c1-15-7-5-10-19(11-15)29-23(17-13-20(33-2)26(35-4)21(14-17)34-3)22(25(31)27(29)32)24(30)16-8-6-9-18(28)12-16/h5-14,23,30H,1-4H3/b24-22+
InChIKeyILAREUAVGPIDQO-ZNTNEXAZSA-N
XLogP5.30
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.30
H-Bond Donors ≤ 51
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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702090
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701906
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618703
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632614
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702069
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642236
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702064
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 1119647
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702250
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680157
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576186
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676180

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702080) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2cccc(C)c2)cc(OC)c1OC.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ILAREUAVGPIDQO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H24ClNO6/c1-15-7-5-10-19(11-15)29-23(17-13-20(33-2)26(35-4)21(14-17)34-3)22(25(31)27(29)32)24(30)16-8-6-9-18(28)12-16/h5-14,23,30H,1-4H3/b24-22+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.94 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).