(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C31H42N2O4 — CID 17038323

IUPAC(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(OCC)cc1
InChIInChI=1S/C31H42N2O4/c1-5-8-19-32(20-9-6-2)21-10-22-33-28(24-15-17-26(18-16-24)37-7-3)27(30(35)31(33)36)29(34)25-13-11-23(4)12-14-25/h11-18,28,34H,5-10,19-22H2,1-4H3/b29-27-
InChIKeySXKIZHUPRKDDMN-OHYPFYFLSA-N
MW506.69 g/mol
LogP6.11
Rot. Bonds14

About (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 17038323) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID17038323
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(OCC)cc1
InChIInChI=1S/C31H42N2O4/c1-5-8-19-32(20-9-6-2)21-10-22-33-28(24-15-17-26(18-16-24)37-7-3)27(30(35)31(33)36)29(34)25-13-11-23(4)12-14-25/h11-18,28,34H,5-10,19-22H2,1-4H3/b29-27-
InChIKeySXKIZHUPRKDDMN-OHYPFYFLSA-N
XLogP6.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
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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Related Compounds

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 3303255
(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6265552
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4689844
(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27301306
3-[(2R)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7371727
(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 41007640
1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3376419
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5178963
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5106289
(4E,5S)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190193
(5S)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28764004

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 17038323) is (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(OCC)cc1.
What is the InChIKey of (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is SXKIZHUPRKDDMN-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-5-8-19-32(20-9-6-2)21-10-22-33-28(24-15-17-26(18-16-24)37-7-3)27(30(35)31(33)36)29(34)25-13-11-23(4)12-14-25/h11-18,28,34H,5-10,19-22H2,1-4H3/b29-27-.
What are the key properties of (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 506.69 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 17038323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).