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

C26H29NO4 — CID 108651790

IUPAC(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2C)cc1C
InChIInChI=1S/C26H29NO4/c1-16-9-7-8-12-20(16)23-22(24(28)18-13-14-21(31-3)17(2)15-18)25(29)26(30)27(23)19-10-5-4-6-11-19/h7-9,12-15,19,23,28H,4-6,10-11H2,1-3H3/b24-22+
InChIKeyXAKGHKFLWPKWRL-ZNTNEXAZSA-N
MW419.52 g/mol
LogP5.07
Rot. Bonds4

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

(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651790) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108651790
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2C)cc1C
InChIInChI=1S/C26H29NO4/c1-16-9-7-8-12-20(16)23-22(24(28)18-13-14-21(31-3)17(2)15-18)25(29)26(30)27(23)19-10-5-4-6-11-19/h7-9,12-15,19,23,28H,4-6,10-11H2,1-3H3/b24-22+
InChIKeyXAKGHKFLWPKWRL-ZNTNEXAZSA-N
XLogP5.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651789
(4E)-1-cyclohexyl-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614555
(4E)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652507
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652530
(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645575
(4Z)-1-cyclopentyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615073
(4E)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614496
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione
CID 108640237
(4Z)-1-cyclopentyl-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652560
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614493
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646043
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651775

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651790) is (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2C)cc1C.
What is the InChIKey of (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XAKGHKFLWPKWRL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29NO4/c1-16-9-7-8-12-20(16)23-22(24(28)18-13-14-21(31-3)17(2)15-18)25(29)26(30)27(23)19-10-5-4-6-11-19/h7-9,12-15,19,23,28H,4-6,10-11H2,1-3H3/b24-22+.
What are the key properties of (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 419.52 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).