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

C29H31NO4 — CID 108585830

IUPAC(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C29H31NO4/c1-3-5-8-18-34-24-15-13-21(14-16-24)26-25(28(32)29(33)30(26)17-4-2)27(31)23-12-11-20-9-6-7-10-22(20)19-23/h6-7,9-16,19,26,31H,3-5,8,17-18H2,1-2H3/b27-25-
InChIKeyGBJSFRJTKMKGNC-RFBIWTDZSA-N
MW457.57 g/mol
LogP6.24
Rot. Bonds9

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

(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108585830) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108585830
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C29H31NO4/c1-3-5-8-18-34-24-15-13-21(14-16-24)26-25(28(32)29(33)30(26)17-4-2)27(31)23-12-11-20-9-6-7-10-22(20)19-23/h6-7,9-16,19,26,31H,3-5,8,17-18H2,1-2H3/b27-25-
InChIKeyGBJSFRJTKMKGNC-RFBIWTDZSA-N
XLogP6.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635765
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108635852
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585770
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664507
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615880
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585798
(4Z)-5-(4-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108636257
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617694
(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636287
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4689844
(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636266

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108585830) is (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CCC)cc1.
What is the InChIKey of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is GBJSFRJTKMKGNC-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H31NO4/c1-3-5-8-18-34-24-15-13-21(14-16-24)26-25(28(32)29(33)30(26)17-4-2)27(31)23-12-11-20-9-6-7-10-22(20)19-23/h6-7,9-16,19,26,31H,3-5,8,17-18H2,1-2H3/b27-25-.
What are the key properties of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 457.57 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108585830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).