(4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C27H26N2O5 — CID 58045231

IUPAC(4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)/C1=C(/O)c1ccc(CO)cc1
InChIInChI=1S/C27H26N2O5/c30-16-17-6-8-20(9-7-17)25(31)23-24(19-4-2-1-3-5-19)29(27(33)26(23)32)21-12-10-18(11-13-21)22-14-15-34-28-22/h6-15,19,24,30-31H,1-5,16H2/b25-23-
InChIKeyGPJUXRWHNSYNSJ-BZZOAKBMSA-N
MW458.51 g/mol
LogP4.67
Rot. Bonds5

About (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 58045231) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID58045231
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)/C1=C(/O)c1ccc(CO)cc1
InChIInChI=1S/C27H26N2O5/c30-16-17-6-8-20(9-7-17)25(31)23-24(19-4-2-1-3-5-19)29(27(33)26(23)32)21-12-10-18(11-13-21)22-14-15-34-28-22/h6-15,19,24,30-31H,1-5,16H2/b25-23-
InChIKeyGPJUXRWHNSYNSJ-BZZOAKBMSA-N
XLogP4.67
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 58045231) is (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)/C1=C(/O)c1ccc(CO)cc1.
What is the InChIKey of (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is GPJUXRWHNSYNSJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H26N2O5/c30-16-17-6-8-20(9-7-17)25(31)23-24(19-4-2-1-3-5-19)29(27(33)26(23)32)21-12-10-18(11-13-21)22-14-15-34-28-22/h6-15,19,24,30-31H,1-5,16H2/b25-23-.
What are the key properties of (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
(4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 58045231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).