(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C31H24BrNO4 — CID 108702825

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(OCc3ccccc3)cc2)ccc1Br
InChIInChI=1S/C31H24BrNO4/c1-20-18-23(14-17-26(20)32)29(34)27-28(33(31(36)30(27)35)24-10-6-3-7-11-24)22-12-15-25(16-13-22)37-19-21-8-4-2-5-9-21/h2-18,28,34H,19H2,1H3/b29-27-
InChIKeyPEODUAKXWFBUPH-OHYPFYFLSA-N
MW554.44 g/mol
LogP6.96
Rot. Bonds6

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702825) has the molecular formula C31H24BrNO4 and a molecular weight of 554.44 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108702825
Molecular FormulaC31H24BrNO4
Molecular Weight554.44 g/mol
Exact Mass553.09
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(OCc3ccccc3)cc2)ccc1Br
InChIInChI=1S/C31H24BrNO4/c1-20-18-23(14-17-26(20)32)29(34)27-28(33(31(36)30(27)35)24-10-6-3-7-11-24)22-12-15-25(16-13-22)37-19-21-8-4-2-5-9-21/h2-18,28,34H,19H2,1H3/b29-27-
InChIKeyPEODUAKXWFBUPH-OHYPFYFLSA-N
XLogP6.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 56.96
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-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674848
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586034
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702857
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575700
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670760
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575898
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632910
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108677805
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616577
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592718
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644875
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720422

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108702825) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(OCc3ccccc3)cc2)ccc1Br.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PEODUAKXWFBUPH-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H24BrNO4/c1-20-18-23(14-17-26(20)32)29(34)27-28(33(31(36)30(27)35)24-10-6-3-7-11-24)22-12-15-25(16-13-22)37-19-21-8-4-2-5-9-21/h2-18,28,34H,19H2,1H3/b29-27-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 554.44 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).