(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H24BrNO6 — CID 108697381

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)cc3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24BrNO6/c1-33-20-9-5-17(6-10-20)24-23(25(30)18-3-7-19(28)8-4-18)26(31)27(32)29(24)15-16-35-22-13-11-21(34-2)12-14-22/h3-14,24,30H,15-16H2,1-2H3/b25-23-
InChIKeyAWVMIMKESBGDEQ-BZZOAKBMSA-N
MW538.39 g/mol
LogP4.97
Rot. Bonds8

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108697381) has the molecular formula C27H24BrNO6 and a molecular weight of 538.39 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108697381
Molecular FormulaC27H24BrNO6
Molecular Weight538.39 g/mol
Exact Mass537.08
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)cc3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24BrNO6/c1-33-20-9-5-17(6-10-20)24-23(25(30)18-3-7-19(28)8-4-18)26(31)27(32)29(24)15-16-35-22-13-11-21(34-2)12-14-22/h3-14,24,30H,15-16H2,1-2H3/b25-23-
InChIKeyAWVMIMKESBGDEQ-BZZOAKBMSA-N
XLogP4.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378685
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 2918911
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1112525
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375550
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3623616
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636018
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612086
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403995
(5R)-5-(4-bromophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 124523573
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1281448
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1117299

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108697381) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)cc3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is AWVMIMKESBGDEQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24BrNO6/c1-33-20-9-5-17(6-10-20)24-23(25(30)18-3-7-19(28)8-4-18)26(31)27(32)29(24)15-16-35-22-13-11-21(34-2)12-14-22/h3-14,24,30H,15-16H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.39 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108697381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).