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

C26H29NO5 — CID 108648098

IUPAC(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1cccc(O)c1
InChIInChI=1S/C26H29NO5/c1-15-12-16(2)25(32-3)20(13-15)23(29)21-22(17-8-7-11-19(28)14-17)27(26(31)24(21)30)18-9-5-4-6-10-18/h7-8,11-14,18,22,28-29H,4-6,9-10H2,1-3H3/b23-21+
InChIKeyCDAVGYWCIXOBFD-XTQSDGFTSA-N
MW435.52 g/mol
LogP4.77
Rot. Bonds4

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

(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108648098) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108648098
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1cccc(O)c1
InChIInChI=1S/C26H29NO5/c1-15-12-16(2)25(32-3)20(13-15)23(29)21-22(17-8-7-11-19(28)14-17)27(26(31)24(21)30)18-9-5-4-6-10-18/h7-8,11-14,18,22,28-29H,4-6,9-10H2,1-3H3/b23-21+
InChIKeyCDAVGYWCIXOBFD-XTQSDGFTSA-N
XLogP4.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.77
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

(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617360
(4E)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648843
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627543
(4E)-1-cyclopentyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660925
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648823
(4Z)-1-cyclohexyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648103
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619706
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636963
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604616
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648855
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613533
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617369

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108648098) is (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1cccc(O)c1.
What is the InChIKey of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CDAVGYWCIXOBFD-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H29NO5/c1-15-12-16(2)25(32-3)20(13-15)23(29)21-22(17-8-7-11-19(28)14-17)27(26(31)24(21)30)18-9-5-4-6-10-18/h7-8,11-14,18,22,28-29H,4-6,9-10H2,1-3H3/b23-21+.
What are the key properties of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 435.52 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108648098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).