(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione

C23H27NO5 — CID 108660711

IUPAC(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(C)o1
InChIInChI=1S/C23H27NO5/c1-5-6-7-12-24-20(18-11-9-15(3)29-18)19(22(26)23(24)27)21(25)16-13-14(2)8-10-17(16)28-4/h8-11,13,20,25H,5-7,12H2,1-4H3/b21-19+
InChIKeyUAMVETVUHRKCCN-XUTLUUPISA-N
MW397.47 g/mol
LogP4.52
Rot. Bonds7

About (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108660711) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108660711
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(C)o1
InChIInChI=1S/C23H27NO5/c1-5-6-7-12-24-20(18-11-9-15(3)29-18)19(22(26)23(24)27)21(25)16-13-14(2)8-10-17(16)28-4/h8-11,13,20,25H,5-7,12H2,1-4H3/b21-19+
InChIKeyUAMVETVUHRKCCN-XUTLUUPISA-N
XLogP4.52
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660684
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660738
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660700
(4Z)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660551
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(4Z)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6200661
(4E)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615164
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628054
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624398
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108645999
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615969

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione (CID 108660711) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(C)o1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is UAMVETVUHRKCCN-XUTLUUPISA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-6-7-12-24-20(18-11-9-15(3)29-18)19(22(26)23(24)27)21(25)16-13-14(2)8-10-17(16)28-4/h8-11,13,20,25H,5-7,12H2,1-4H3/b21-19+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 397.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108660711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).