(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C28H29NO6S — CID 108686917

IUPAC(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2sccc2C)c1
InChIInChI=1S/C28H29NO6S/c1-16(2)15-35-20-8-6-7-18(11-20)25(30)23-24(27-17(3)9-10-36-27)29(28(32)26(23)31)19-12-21(33-4)14-22(13-19)34-5/h6-14,16,24,30H,15H2,1-5H3/b25-23-
InChIKeyYSTQXFICVIIRTP-BZZOAKBMSA-N
MW507.61 g/mol
LogP5.73
Rot. Bonds8

About (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108686917) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108686917
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Name(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2sccc2C)c1
InChIInChI=1S/C28H29NO6S/c1-16(2)15-35-20-8-6-7-18(11-20)25(30)23-24(27-17(3)9-10-36-27)29(28(32)26(23)31)19-12-21(33-4)14-22(13-19)34-5/h6-14,16,24,30H,15H2,1-5H3/b25-23-
InChIKeyYSTQXFICVIIRTP-BZZOAKBMSA-N
XLogP5.73
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661823
(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686966
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662168
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610376
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606089
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687126
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662478
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686934
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610451
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662102
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610286
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108576423

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108686917) is (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2sccc2C)c1.
What is the InChIKey of (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is YSTQXFICVIIRTP-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-16(2)15-35-20-8-6-7-18(11-20)25(30)23-24(27-17(3)9-10-36-27)29(28(32)26(23)31)19-12-21(33-4)14-22(13-19)34-5/h6-14,16,24,30H,15H2,1-5H3/b25-23-.
What are the key properties of (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 507.61 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).