(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H24ClNO5 — CID 108666984

IUPAC(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H24ClNO5/c1-4-34-20-12-9-17(10-13-20)25(30)23-24(18-6-5-7-21(14-18)33-3)29(27(32)26(23)31)19-11-8-16(2)22(28)15-19/h5-15,24,30H,4H2,1-3H3/b25-23+
InChIKeyGPSMSBVITALKOB-WJTDDFOZSA-N
MW477.94 g/mol
LogP5.68
Rot. Bonds6

About (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108666984) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108666984
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H24ClNO5/c1-4-34-20-12-9-17(10-13-20)25(30)23-24(18-6-5-7-21(14-18)33-3)29(27(32)26(23)31)19-11-8-16(2)22(28)15-19/h5-15,24,30H,4H2,1-3H3/b25-23+
InChIKeyGPSMSBVITALKOB-WJTDDFOZSA-N
XLogP5.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.68
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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666948
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 23963670
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593803
(4E)-1-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666971
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666032
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699084
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671236
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675916
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675494
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41043353

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108666984) is (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2cccc(OC)c2)cc1.
What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GPSMSBVITALKOB-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-4-34-20-12-9-17(10-13-20)25(30)23-24(18-6-5-7-21(14-18)33-3)29(27(32)26(23)31)19-11-8-16(2)22(28)15-19/h5-15,24,30H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 477.94 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108666984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).