(4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C22H24N2O4 — CID 54580010

IUPAC(4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(O)CN1C(=O)C(=O)/C(=C(/O)c2cccnc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-13(2)15-6-8-16(9-7-15)19-18(20(26)17-5-4-10-23-11-17)21(27)22(28)24(19)12-14(3)25/h4-11,13-14,19,25-26H,12H2,1-3H3/b20-18+
InChIKeyCEMZWRXNGKDBNV-CZIZESTLSA-N
MW380.44 g/mol
LogP3.01
Rot. Bonds5

About (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 54580010) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID54580010
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(O)CN1C(=O)C(=O)/C(=C(/O)c2cccnc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-13(2)15-6-8-16(9-7-15)19-18(20(26)17-5-4-10-23-11-17)21(27)22(28)24(19)12-14(3)25/h4-11,13-14,19,25-26H,12H2,1-3H3/b20-18+
InChIKeyCEMZWRXNGKDBNV-CZIZESTLSA-N
XLogP3.01
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 54580010) is (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(O)CN1C(=O)C(=O)/C(=C(/O)c2cccnc2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is CEMZWRXNGKDBNV-CZIZESTLSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-13(2)15-6-8-16(9-7-15)19-18(20(26)17-5-4-10-23-11-17)21(27)22(28)24(19)12-14(3)25/h4-11,13-14,19,25-26H,12H2,1-3H3/b20-18+.
What are the key properties of (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 380.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 54580010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).