(4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione

C29H28N2O4 — CID 58045136

IUPAC(4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4cccnc4)cc3)C2C2CCCCC2)cc1
InChIInChI=1S/C29H28N2O4/c1-35-24-15-11-21(12-16-24)27(32)25-26(20-6-3-2-4-7-20)31(29(34)28(25)33)23-13-9-19(10-14-23)22-8-5-17-30-18-22/h5,8-18,20,26,32H,2-4,6-7H2,1H3/b27-25-
InChIKeyIVKHNUSVLPABKP-RFBIWTDZSA-N
MW468.55 g/mol
LogP5.59
Rot. Bonds5

About (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione

(4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 58045136) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione
PubChem CID58045136
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4cccnc4)cc3)C2C2CCCCC2)cc1
InChIInChI=1S/C29H28N2O4/c1-35-24-15-11-21(12-16-24)27(32)25-26(20-6-3-2-4-7-20)31(29(34)28(25)33)23-13-9-19(10-14-23)22-8-5-17-30-18-22/h5,8-18,20,26,32H,2-4,6-7H2,1H3/b27-25-
InChIKeyIVKHNUSVLPABKP-RFBIWTDZSA-N
XLogP5.59
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.59
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

(4E)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6063291
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122903
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1496372
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591292
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629428
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630009
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591726
(5R)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272235
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 2881785
N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592074
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione (CID 58045136) is (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4cccnc4)cc3)C2C2CCCCC2)cc1.
What is the InChIKey of (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is IVKHNUSVLPABKP-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-35-24-15-11-21(12-16-24)27(32)25-26(20-6-3-2-4-7-20)31(29(34)28(25)33)23-13-9-19(10-14-23)22-8-5-17-30-18-22/h5,8-18,20,26,32H,2-4,6-7H2,1H3/b27-25-.
What are the key properties of (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyridin-3-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 58045136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).