(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione

C26H31NO5 — CID 108614907

IUPAC(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccccc2OC)cc1
InChIInChI=1S/C26H31NO5/c1-4-6-9-17-32-19-14-12-18(13-15-19)24(28)22-23(20-10-7-8-11-21(20)31-3)27(16-5-2)26(30)25(22)29/h7-8,10-15,23,28H,4-6,9,16-17H2,1-3H3/b24-22-
InChIKeyKRKMXUWYIJJJIC-GYHWCHFESA-N
MW437.54 g/mol
LogP5.10
Rot. Bonds10

About (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108614907) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108614907
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccccc2OC)cc1
InChIInChI=1S/C26H31NO5/c1-4-6-9-17-32-19-14-12-18(13-15-19)24(28)22-23(20-10-7-8-11-21(20)31-3)27(16-5-2)26(30)25(22)29/h7-8,10-15,23,28H,4-6,9,16-17H2,1-3H3/b24-22-
InChIKeyKRKMXUWYIJJJIC-GYHWCHFESA-N
XLogP5.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.10
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

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 18812065
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18811955
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614986
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614815
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650297
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651863
4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3822899
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3802033
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637525
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811540
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4E)-1-butyl-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614787

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108614907) is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccccc2OC)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is KRKMXUWYIJJJIC-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO5/c1-4-6-9-17-32-19-14-12-18(13-15-19)24(28)22-23(20-10-7-8-11-21(20)31-3)27(16-5-2)26(30)25(22)29/h7-8,10-15,23,28H,4-6,9,16-17H2,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108614907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).