(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C26H31NO7 — CID 108576853

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C26H31NO7/c1-16(2)34-15-7-14-27-23(17-10-12-18(31-3)13-11-17)22(25(29)26(27)30)24(28)21-19(32-4)8-6-9-20(21)33-5/h6,8-13,16,23,28H,7,14-15H2,1-5H3/b24-22+
InChIKeyJMCAHDYXHFHDTK-ZNTNEXAZSA-N
MW469.53 g/mol
LogP3.95
Rot. Bonds10

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108576853) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108576853
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C26H31NO7/c1-16(2)34-15-7-14-27-23(17-10-12-18(31-3)13-11-17)22(25(29)26(27)30)24(28)21-19(32-4)8-6-9-20(21)33-5/h6,8-13,16,23,28H,7,14-15H2,1-5H3/b24-22+
InChIKeyJMCAHDYXHFHDTK-ZNTNEXAZSA-N
XLogP3.95
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635202
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612097
(4E)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599940
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576843
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576872
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108578469
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576829
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108601665
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 108640293
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576858
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576819
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 132706775

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108576853) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2CCCOC(C)C)cc1.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is JMCAHDYXHFHDTK-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H31NO7/c1-16(2)34-15-7-14-27-23(17-10-12-18(31-3)13-11-17)22(25(29)26(27)30)24(28)21-19(32-4)8-6-9-20(21)33-5/h6,8-13,16,23,28H,7,14-15H2,1-5H3/b24-22+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 469.53 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108576853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).