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

C28H33NO6 — CID 108580351

IUPAC(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2C2CCCC2)cc1OC
InChIInChI=1S/C28H33NO6/c1-17(2)16-35-21-12-9-18(10-13-21)26(30)24-25(19-11-14-22(33-3)23(15-19)34-4)29(28(32)27(24)31)20-7-5-6-8-20/h9-15,17,20,25,30H,5-8,16H2,1-4H3/b26-24-
InChIKeyYRSQYLYHLXHVGJ-LCUIJRPUSA-N
MW479.57 g/mol
LogP5.10
Rot. Bonds8

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

(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108580351) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID108580351
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2C2CCCC2)cc1OC
InChIInChI=1S/C28H33NO6/c1-17(2)16-35-21-12-9-18(10-13-21)26(30)24-25(19-11-14-22(33-3)23(15-19)34-4)29(28(32)27(24)31)20-7-5-6-8-20/h9-15,17,20,25,30H,5-8,16H2,1-4H3/b26-24-
InChIKeyYRSQYLYHLXHVGJ-LCUIJRPUSA-N
XLogP5.10
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.10
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)-1-cyclopentyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586414
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108600493
(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580325
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614535
(4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614066
(4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108580309
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
(4Z)-1-cyclopentyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652558
(4Z)-1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620434
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651775
(4Z)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640843
(4Z)-1-cyclohexyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648103

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108580351) is (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2C2CCCC2)cc1OC.
What is the InChIKey of (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is YRSQYLYHLXHVGJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H33NO6/c1-17(2)16-35-21-12-9-18(10-13-21)26(30)24-25(19-11-14-22(33-3)23(15-19)34-4)29(28(32)27(24)31)20-7-5-6-8-20/h9-15,17,20,25,30H,5-8,16H2,1-4H3/b26-24-.
What are the key properties of (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 479.57 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108580351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).