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

C28H30N2O5 — CID 58365761

IUPAC(4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCCCC(CCC)C1/C(=C(/O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C28H30N2O5/c1-3-5-20(6-4-2)25-24(26(32)21-9-7-18(17-31)8-10-21)27(33)28(34)30(25)22-13-11-19(12-14-22)23-15-16-35-29-23/h7-16,20,25,31-32H,3-6,17H2,1-2H3/b26-24-
InChIKeyYDSFTPFIPFHTAA-LCUIJRPUSA-N
MW474.56 g/mol
LogP5.30
Rot. Bonds9

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

(4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 58365761) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID58365761
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCCCC(CCC)C1/C(=C(/O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C28H30N2O5/c1-3-5-20(6-4-2)25-24(26(32)21-9-7-18(17-31)8-10-21)27(33)28(34)30(25)22-13-11-19(12-14-22)23-15-16-35-29-23/h7-16,20,25,31-32H,3-6,17H2,1-2H3/b26-24-
InChIKeyYDSFTPFIPFHTAA-LCUIJRPUSA-N
XLogP5.30
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.30
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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Related Compounds

4-[[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid
CID 66673439
(4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 58044875
4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide
CID 145485431
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589172
(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582134
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108652793
(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683708
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638360
(4E)-1-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638942
3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 162558801
3-[4-(2-methylpropyl)phenyl]-1,2-oxazole
CID 26597218
4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626777

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 58365761) is (4Z)-5-heptan-4-yl-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-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is CCCC(CCC)C1/C(=C(/O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of (4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is YDSFTPFIPFHTAA-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-3-5-20(6-4-2)25-24(26(32)21-9-7-18(17-31)8-10-21)27(33)28(34)30(25)22-13-11-19(12-14-22)23-15-16-35-29-23/h7-16,20,25,31-32H,3-6,17H2,1-2H3/b26-24-.
What are the key properties of (4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
(4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 474.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-heptan-4-yl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 58365761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).