(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C26H25NO7S — CID 108686929

IUPAC(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3OC)C2c2sccc2C)c1
InChIInChI=1S/C26H25NO7S/c1-14-8-9-35-25(14)22-21(23(28)19-7-6-16(31-2)13-20(19)34-5)24(29)26(30)27(22)15-10-17(32-3)12-18(11-15)33-4/h6-13,22,28H,1-5H3/b23-21+
InChIKeyCDTSBAAJJXICOW-XTQSDGFTSA-N
MW495.55 g/mol
LogP4.72
Rot. Bonds7

About (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108686929) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108686929
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Name(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3OC)C2c2sccc2C)c1
InChIInChI=1S/C26H25NO7S/c1-14-8-9-35-25(14)22-21(23(28)19-7-6-16(31-2)13-20(19)34-5)24(29)26(30)27(22)15-10-17(32-3)12-18(11-15)33-4/h6-13,22,28H,1-5H3/b23-21+
InChIKeyCDTSBAAJJXICOW-XTQSDGFTSA-N
XLogP4.72
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610269
(4E)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686983
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686908
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610295
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686934
(4Z)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610694
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687267
(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686966
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687099
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610479
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610496
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687011

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108686929) is (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1cc(OC)cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3OC)C2c2sccc2C)c1.
What is the InChIKey of (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is CDTSBAAJJXICOW-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H25NO7S/c1-14-8-9-35-25(14)22-21(23(28)19-7-6-16(31-2)13-20(19)34-5)24(29)26(30)27(22)15-10-17(32-3)12-18(11-15)33-4/h6-13,22,28H,1-5H3/b23-21+.
What are the key properties of (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 495.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).