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

C24H29NO5S — CID 108662773

IUPAC(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1sccc1C
InChIInChI=1S/C24H29NO5S/c1-15(2)14-30-18-8-6-17(7-9-18)21(26)19-20(23-16(3)10-13-31-23)25(11-5-12-29-4)24(28)22(19)27/h6-10,13,15,20,26H,5,11-12,14H2,1-4H3/b21-19-
InChIKeyOJXHDQZRKDDTQU-VZCXRCSSSA-N
MW443.57 g/mol
LogP4.55
Rot. Bonds9

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

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662773) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662773
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1sccc1C
InChIInChI=1S/C24H29NO5S/c1-15(2)14-30-18-8-6-17(7-9-18)21(26)19-20(23-16(3)10-13-31-23)25(11-5-12-29-4)24(28)22(19)27/h6-10,13,15,20,26H,5,11-12,14H2,1-4H3/b21-19-
InChIKeyOJXHDQZRKDDTQU-VZCXRCSSSA-N
XLogP4.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662732
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610901
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811689
(4E,5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98380352
(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-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661570
(4Z)-5-(furan-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656430
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610876
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18811644
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662861
(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-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611942

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662773) is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1sccc1C.
What is the InChIKey of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is OJXHDQZRKDDTQU-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-15(2)14-30-18-8-6-17(7-9-18)21(26)19-20(23-16(3)10-13-31-23)25(11-5-12-29-4)24(28)22(19)27/h6-10,13,15,20,26H,5,11-12,14H2,1-4H3/b21-19-.
What are the key properties of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 443.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).