(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H31NO5 — CID 108606924

IUPAC(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccco2)ccc1OC(C)C
InChIInChI=1S/C29H31NO5/c1-17(2)35-22-14-9-19(16-18(22)3)26(31)24-25(23-8-7-15-34-23)30(28(33)27(24)32)21-12-10-20(11-13-21)29(4,5)6/h7-17,25,31H,1-6H3/b26-24-
InChIKeyOYPJNLAOMBXIFJ-LCUIJRPUSA-N
MW473.57 g/mol
LogP6.30
Rot. Bonds5

About (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108606924) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108606924
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccco2)ccc1OC(C)C
InChIInChI=1S/C29H31NO5/c1-17(2)35-22-14-9-19(16-18(22)3)26(31)24-25(23-8-7-15-34-23)30(28(33)27(24)32)21-12-10-20(11-13-21)29(4,5)6/h7-17,25,31H,1-6H3/b26-24-
InChIKeyOYPJNLAOMBXIFJ-LCUIJRPUSA-N
XLogP6.30
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108652836
(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606926
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685577
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607879
(4Z)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108653613
(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606900
(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606902
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108607970
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108607944
(4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108654309
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656446
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638900

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108606924) is (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccco2)ccc1OC(C)C.
What is the InChIKey of (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is OYPJNLAOMBXIFJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H31NO5/c1-17(2)35-22-14-9-19(16-18(22)3)26(31)24-25(23-8-7-15-34-23)30(28(33)27(24)32)21-12-10-20(11-13-21)29(4,5)6/h7-17,25,31H,1-6H3/b26-24-.
What are the key properties of (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 473.57 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108606924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).