(4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C25H27NO5 — CID 108617347

IUPAC(4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C25H27NO5/c1-15-14-19(31-2)12-13-20(15)23(28)21-22(16-8-10-18(27)11-9-16)26(25(30)24(21)29)17-6-4-3-5-7-17/h8-14,17,22,27-28H,3-7H2,1-2H3/b23-21-
InChIKeyWFTSGXPVOYAYQB-LNVKXUELSA-N
MW421.49 g/mol
LogP4.46
Rot. Bonds4

About (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108617347) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108617347
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C25H27NO5/c1-15-14-19(31-2)12-13-20(15)23(28)21-22(16-8-10-18(27)11-9-16)26(25(30)24(21)29)17-6-4-3-5-7-17/h8-14,17,22,27-28H,3-7H2,1-2H3/b23-21-
InChIKeyWFTSGXPVOYAYQB-LNVKXUELSA-N
XLogP4.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
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-cyclopentyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612980
(4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108580309
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617360
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613053
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614493
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662644
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617358
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617369
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
(4Z)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617338
(4Z)-1-cyclohexyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649434
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613035

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108617347) is (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(O)cc2)c(C)c1.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WFTSGXPVOYAYQB-LNVKXUELSA-N. The full InChI is InChI=1S/C25H27NO5/c1-15-14-19(31-2)12-13-20(15)23(28)21-22(16-8-10-18(27)11-9-16)26(25(30)24(21)29)17-6-4-3-5-7-17/h8-14,17,22,27-28H,3-7H2,1-2H3/b23-21-.
What are the key properties of (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 421.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108617347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).