(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione

C23H23BrClNO3 — CID 108641620

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H23BrClNO3/c1-3-4-5-12-26-20(15-6-9-17(25)10-7-15)19(22(28)23(26)29)21(27)16-8-11-18(24)14(2)13-16/h6-11,13,20,27H,3-5,12H2,1-2H3/b21-19-
InChIKeyRLYLSCCFOTUVFO-VZCXRCSSSA-N
MW476.80 g/mol
LogP6.02
Rot. Bonds6

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108641620) has the molecular formula C23H23BrClNO3 and a molecular weight of 476.80 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108641620
Molecular FormulaC23H23BrClNO3
Molecular Weight476.80 g/mol
Exact Mass475.05
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H23BrClNO3/c1-3-4-5-12-26-20(15-6-9-17(25)10-7-15)19(22(28)23(26)29)21(27)16-8-11-18(24)14(2)13-16/h6-11,13,20,27H,3-5,12H2,1-2H3/b21-19-
InChIKeyRLYLSCCFOTUVFO-VZCXRCSSSA-N
XLogP6.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione
CID 108615923
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641488
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108637146
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108645953
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione
CID 29098034
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586719
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644037
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108635708
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-hexadecylpyrrolidine-2,3-dione
CID 98382758
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6230960
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98381239

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione (CID 108641620) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is RLYLSCCFOTUVFO-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H23BrClNO3/c1-3-4-5-12-26-20(15-6-9-17(25)10-7-15)19(22(28)23(26)29)21(27)16-8-11-18(24)14(2)13-16/h6-11,13,20,27H,3-5,12H2,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 476.80 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108641620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).