(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C27H30BrNO5 — CID 6120861

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C27H30BrNO5/c1-2-3-4-15-33-21-13-9-18(10-14-21)24-23(25(30)19-7-11-20(28)12-8-19)26(31)27(32)29(24)17-22-6-5-16-34-22/h7-14,22,24,30H,2-6,15-17H2,1H3/b25-23+
InChIKeyVACYUKZAIWQVMU-WJTDDFOZSA-N
MW528.44 g/mol
LogP5.62
Rot. Bonds9

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6120861) has the molecular formula C27H30BrNO5 and a molecular weight of 528.44 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6120861
Molecular FormulaC27H30BrNO5
Molecular Weight528.44 g/mol
Exact Mass527.13
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C27H30BrNO5/c1-2-3-4-15-33-21-13-9-18(10-14-21)24-23(25(30)19-7-11-20(28)12-8-19)26(31)27(32)29(24)17-22-6-5-16-34-22/h7-14,22,24,30H,2-6,15-17H2,1H3/b25-23+
InChIKeyVACYUKZAIWQVMU-WJTDDFOZSA-N
XLogP5.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303610
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98377991
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3296443
(5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98128750
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98128749
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98128745
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1037980
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate
CID 27302404
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 23987800

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6120861) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VACYUKZAIWQVMU-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H30BrNO5/c1-2-3-4-15-33-21-13-9-18(10-14-21)24-23(25(30)19-7-11-20(28)12-8-19)26(31)27(32)29(24)17-22-6-5-16-34-22/h7-14,22,24,30H,2-6,15-17H2,1H3/b25-23+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.44 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6120861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).