(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C26H22BrNO4 — CID 108678537

IUPAC(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C26H22BrNO4/c1-2-16-32-21-14-8-18(9-15-21)24(29)22-23(17-6-4-3-5-7-17)28(26(31)25(22)30)20-12-10-19(27)11-13-20/h3-15,23,29H,2,16H2,1H3/b24-22+
InChIKeyUVENNQNVTZFPRN-ZNTNEXAZSA-N
MW492.37 g/mol
LogP5.86
Rot. Bonds6

About (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108678537) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108678537
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C26H22BrNO4/c1-2-16-32-21-14-8-18(9-15-21)24(29)22-23(17-6-4-3-5-7-17)28(26(31)25(22)30)20-12-10-19(27)11-13-20/h3-15,23,29H,2,16H2,1H3/b24-22+
InChIKeyUVENNQNVTZFPRN-ZNTNEXAZSA-N
XLogP5.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.86
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

propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678368
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674370
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678557
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687348
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639053
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638360
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3779345
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616816
(4Z)-1-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 44825114
(4E)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597642
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675212

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108678537) is (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccccc2)cc1.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is UVENNQNVTZFPRN-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22BrNO4/c1-2-16-32-21-14-8-18(9-15-21)24(29)22-23(17-6-4-3-5-7-17)28(26(31)25(22)30)20-12-10-19(27)11-13-20/h3-15,23,29H,2,16H2,1H3/b24-22+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 492.37 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108678537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).