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

C27H24ClNO5 — CID 108596181

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(C)cc2)c1
InChIInChI=1S/C27H24ClNO5/c1-4-34-20-7-5-6-17(14-20)24-23(25(30)21-15-18(28)10-13-22(21)33-3)26(31)27(32)29(24)19-11-8-16(2)9-12-19/h5-15,24,30H,4H2,1-3H3/b25-23+
InChIKeyPAXOFYUAMAXLRD-WJTDDFOZSA-N
MW477.94 g/mol
LogP5.68
Rot. Bonds6

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108596181) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108596181
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(C)cc2)c1
InChIInChI=1S/C27H24ClNO5/c1-4-34-20-7-5-6-17(14-20)24-23(25(30)21-15-18(28)10-13-22(21)33-3)26(31)27(32)29(24)19-11-8-16(2)9-12-19/h5-15,24,30H,4H2,1-3H3/b25-23+
InChIKeyPAXOFYUAMAXLRD-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)-1-(3-chlorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676111
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647500
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596216
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590712
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108677798
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675362
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666937
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583689
(4E)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108700533
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577762
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666850
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108596013

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 108596181) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(C)cc2)c1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is PAXOFYUAMAXLRD-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-4-34-20-7-5-6-17(14-20)24-23(25(30)21-15-18(28)10-13-22(21)33-3)26(31)27(32)29(24)19-11-8-16(2)9-12-19/h5-15,24,30H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)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)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108596181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).