(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione

C26H26N2O5 — CID 25097210

IUPAC(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione
SMILESCCC(CC)C1/C(=C(/O)c2ccc(OC)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N2O5/c1-4-16(5-2)23-22(24(29)18-8-12-20(32-3)13-9-18)25(30)26(31)28(23)19-10-6-17(7-11-19)21-14-15-33-27-21/h6-16,23,29H,4-5H2,1-3H3/b24-22-
InChIKeyRPVKNOKDWILKDQ-GYHWCHFESA-N
MW446.50 g/mol
LogP5.04
Rot. Bonds7

About (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione (PubChem CID 25097210) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione
PubChem CID25097210
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione
SMILESCCC(CC)C1/C(=C(/O)c2ccc(OC)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N2O5/c1-4-16(5-2)23-22(24(29)18-8-12-20(32-3)13-9-18)25(30)26(31)28(23)19-10-6-17(7-11-19)21-14-15-33-27-21/h6-16,23,29H,4-5H2,1-3H3/b24-22-
InChIKeyRPVKNOKDWILKDQ-GYHWCHFESA-N
XLogP5.04
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
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)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione (CID 25097210) is (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione is CCC(CC)C1/C(=C(/O)c2ccc(OC)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione?
The InChIKey is RPVKNOKDWILKDQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-16(5-2)23-22(24(29)18-8-12-20(32-3)13-9-18)25(30)26(31)28(23)19-10-6-17(7-11-19)21-14-15-33-27-21/h6-16,23,29H,4-5H2,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione has a molecular weight of 446.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 25097210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).