(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C29H31NO5S — CID 108610417

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2sccc2C)cc1C(C)(C)C
InChIInChI=1S/C29H31NO5S/c1-7-35-22-13-8-18(16-21(22)29(3,4)5)25(31)23-24(27-17(2)14-15-36-27)30(28(33)26(23)32)19-9-11-20(34-6)12-10-19/h8-16,24,31H,7H2,1-6H3/b25-23-
InChIKeyDIKUIZLCIHWAAY-BZZOAKBMSA-N
MW505.64 g/mol
LogP6.39
Rot. Bonds6

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108610417) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108610417
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2sccc2C)cc1C(C)(C)C
InChIInChI=1S/C29H31NO5S/c1-7-35-22-13-8-18(16-21(22)29(3,4)5)25(31)23-24(27-17(2)14-15-36-27)30(28(33)26(23)32)19-9-11-20(34-6)12-10-19/h8-16,24,31H,7H2,1-6H3/b25-23-
InChIKeyDIKUIZLCIHWAAY-BZZOAKBMSA-N
XLogP6.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610513
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610496
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703843
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610486
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108663156
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610462
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674851
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610594
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610648
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610445
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687080
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606075

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108610417) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2sccc2C)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is DIKUIZLCIHWAAY-BZZOAKBMSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-7-35-22-13-8-18(16-21(22)29(3,4)5)25(31)23-24(27-17(2)14-15-36-27)30(28(33)26(23)32)19-9-11-20(34-6)12-10-19/h8-16,24,31H,7H2,1-6H3/b25-23-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 505.64 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).