(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C25H28ClNO6 — CID 108640769

IUPAC(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccc2)cc1Cl
InChIInChI=1S/C25H28ClNO6/c1-15(2)33-12-8-11-27-22(16-9-6-5-7-10-16)21(24(29)25(27)30)23(28)17-13-18(26)20(32-4)14-19(17)31-3/h5-7,9-10,13-15,22,28H,8,11-12H2,1-4H3/b23-21+
InChIKeyQEWFEHOUPQXXAX-XTQSDGFTSA-N
MW473.95 g/mol
LogP4.59
Rot. Bonds9

About (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108640769) has the molecular formula C25H28ClNO6 and a molecular weight of 473.95 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108640769
Molecular FormulaC25H28ClNO6
Molecular Weight473.95 g/mol
Exact Mass473.16
IUPAC Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccc2)cc1Cl
InChIInChI=1S/C25H28ClNO6/c1-15(2)33-12-8-11-27-22(16-9-6-5-7-10-16)21(24(29)25(27)30)23(28)17-13-18(26)20(32-4)14-19(17)31-3/h5-7,9-10,13-15,22,28H,8,11-12H2,1-4H3/b23-21+
InChIKeyQEWFEHOUPQXXAX-XTQSDGFTSA-N
XLogP4.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108648759
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 108640263
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640748
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640795
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640618
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640825
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640765
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610873
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637839
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108601665
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618051
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702785

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108640769) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccc2)cc1Cl.
What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is QEWFEHOUPQXXAX-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28ClNO6/c1-15(2)33-12-8-11-27-22(16-9-6-5-7-10-16)21(24(29)25(27)30)23(28)17-13-18(26)20(32-4)14-19(17)31-3/h5-7,9-10,13-15,22,28H,8,11-12H2,1-4H3/b23-21+.
What are the key properties of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 473.95 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108640769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).