(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

C30H39BrN2O3 — CID 17038360

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(CC)cc1
InChIInChI=1S/C30H39BrN2O3/c1-4-7-18-32(19-8-5-2)20-9-21-33-27(23-12-10-22(6-3)11-13-23)26(29(35)30(33)36)28(34)24-14-16-25(31)17-15-24/h10-17,27,34H,4-9,18-21H2,1-3H3/b28-26-
InChIKeyTWIZFVGSUHGMLY-SGEDCAFJSA-N
MW555.56 g/mol
LogP6.73
Rot. Bonds13

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 17038360) has the molecular formula C30H39BrN2O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID17038360
Molecular FormulaC30H39BrN2O3
Molecular Weight555.56 g/mol
Exact Mass554.21
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(CC)cc1
InChIInChI=1S/C30H39BrN2O3/c1-4-7-18-32(19-8-5-2)20-9-21-33-27(23-12-10-22(6-3)11-13-23)26(29(35)30(33)36)28(34)24-14-16-25(31)17-15-24/h10-17,27,34H,4-9,18-21H2,1-3H3/b28-26-
InChIKeyTWIZFVGSUHGMLY-SGEDCAFJSA-N
XLogP6.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.73
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-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 17038361
(5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 92823516
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 46859409
5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3729340
5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4162384
(4E,5R)-5-(4-bromophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98366832
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643189
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617529
(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione
CID 6088968
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5178963
(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 17038323
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612616

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 17038360) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(CC)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is TWIZFVGSUHGMLY-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H39BrN2O3/c1-4-7-18-32(19-8-5-2)20-9-21-33-27(23-12-10-22(6-3)11-13-23)26(29(35)30(33)36)28(34)24-14-16-25(31)17-15-24/h10-17,27,34H,4-9,18-21H2,1-3H3/b28-26-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 555.56 g/mol, XLogP of 6.73, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 17038360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).