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

C24H29NO6S — CID 108610876

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2sccc2C)cc1OC
InChIInChI=1S/C24H29NO6S/c1-14(2)31-11-6-10-25-20(23-15(3)9-12-32-23)19(22(27)24(25)28)21(26)16-7-8-17(29-4)18(13-16)30-5/h7-9,12-14,20,26H,6,10-11H2,1-5H3/b21-19-
InChIKeyBIGYBYMQEALLFX-VZCXRCSSSA-N
MW459.56 g/mol
LogP4.31
Rot. Bonds9

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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108610876) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108610876
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2sccc2C)cc1OC
InChIInChI=1S/C24H29NO6S/c1-14(2)31-11-6-10-25-20(23-15(3)9-12-32-23)19(22(27)24(25)28)21(26)16-7-8-17(29-4)18(13-16)30-5/h7-9,12-14,20,26H,6,10-11H2,1-5H3/b21-19-
InChIKeyBIGYBYMQEALLFX-VZCXRCSSSA-N
XLogP4.31
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.31
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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610873
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108652447
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662733
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661570
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610901
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661541
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661560
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662773
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662732
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661526
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108603181
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605787

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108610876) is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2sccc2C)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is BIGYBYMQEALLFX-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-14(2)31-11-6-10-25-20(23-15(3)9-12-32-23)19(22(27)24(25)28)21(26)16-7-8-17(29-4)18(13-16)30-5/h7-9,12-14,20,26H,6,10-11H2,1-5H3/b21-19-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 459.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).