1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C29H38N2O4 — CID 5178963

IUPAC1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C29H38N2O4/c1-4-6-18-30(19-7-5-2)20-11-21-31-26(22-12-9-8-10-13-22)25(28(33)29(31)34)27(32)23-14-16-24(35-3)17-15-23/h8-10,12-17,26,32H,4-7,11,18-21H2,1-3H3
InChIKeyBRIAHAXQXDOYIJ-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.41
Rot. Bonds13

About 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 5178963) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID5178963
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C29H38N2O4/c1-4-6-18-30(19-7-5-2)20-11-21-31-26(22-12-9-8-10-13-22)25(28(33)29(31)34)27(32)23-14-16-24(35-3)17-15-23/h8-10,12-17,26,32H,4-7,11,18-21H2,1-3H3
InChIKeyBRIAHAXQXDOYIJ-UHFFFAOYSA-N
XLogP5.41
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.41
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

1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3333712
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6243946
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4291210
(4Z)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5337292
3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium
CID 7307591
(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 95166833
(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 17038323
5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3989469
(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 90485797
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 3303255
(5R)-1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411111

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 5178963) is 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)C1c1ccccc1.
What is the InChIKey of 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BRIAHAXQXDOYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-4-6-18-30(19-7-5-2)20-11-21-31-26(22-12-9-8-10-13-22)25(28(33)29(31)34)27(32)23-14-16-24(35-3)17-15-23/h8-10,12-17,26,32H,4-7,11,18-21H2,1-3H3.
What are the key properties of 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 478.63 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 5178963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).