(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C26H31NO4 — CID 108620042

IUPAC(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)c(C)c2)C1c1cccc(C)c1
InChIInChI=1S/C26H31NO4/c1-5-7-13-27-23(19-10-8-9-17(3)15-19)22(25(29)26(27)30)24(28)20-11-12-21(18(4)16-20)31-14-6-2/h8-12,15-16,23,28H,5-7,13-14H2,1-4H3/b24-22-
InChIKeyZVPISYPWLMCBDP-GYHWCHFESA-N
MW421.54 g/mol
LogP5.31
Rot. Bonds8

About (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108620042) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108620042
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)c(C)c2)C1c1cccc(C)c1
InChIInChI=1S/C26H31NO4/c1-5-7-13-27-23(19-10-8-9-17(3)15-19)22(25(29)26(27)30)24(28)20-11-12-21(18(4)16-20)31-14-6-2/h8-12,15-16,23,28H,5-7,13-14H2,1-4H3/b24-22-
InChIKeyZVPISYPWLMCBDP-GYHWCHFESA-N
XLogP5.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640577
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635685
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613599
(4Z)-1-butyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615813
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 40895301
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371754
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619779
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620109
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664391
(4E)-1-butyl-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621576
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98377863

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108620042) is (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)c(C)c2)C1c1cccc(C)c1.
What is the InChIKey of (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZVPISYPWLMCBDP-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO4/c1-5-7-13-27-23(19-10-8-9-17(3)15-19)22(25(29)26(27)30)24(28)20-11-12-21(18(4)16-20)31-14-6-2/h8-12,15-16,23,28H,5-7,13-14H2,1-4H3/b24-22-.
What are the key properties of (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 421.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108620042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).