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

C28H26BrNO5 — CID 108674848

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H26BrNO5/c1-4-34-21-11-6-18(7-12-21)25-24(26(31)19-8-15-23(29)17(3)16-19)27(32)28(33)30(25)20-9-13-22(14-10-20)35-5-2/h6-16,25,31H,4-5H2,1-3H3/b26-24-
InChIKeyMHIIDNBWPYUYGR-LCUIJRPUSA-N
MW536.42 g/mol
LogP6.18
Rot. Bonds7

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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108674848) has the molecular formula C28H26BrNO5 and a molecular weight of 536.42 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108674848
Molecular FormulaC28H26BrNO5
Molecular Weight536.42 g/mol
Exact Mass535.10
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H26BrNO5/c1-4-34-21-11-6-18(7-12-21)25-24(26(31)19-8-15-23(29)17(3)16-19)27(32)28(33)30(25)20-9-13-22(14-10-20)35-5-2/h6-16,25,31H,4-5H2,1-3H3/b26-24-
InChIKeyMHIIDNBWPYUYGR-LCUIJRPUSA-N
XLogP6.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702825
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108635708
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708260
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108677805
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592718
(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 5292690
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670760
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586034
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575898
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674431
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674559

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108674848) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MHIIDNBWPYUYGR-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26BrNO5/c1-4-34-21-11-6-18(7-12-21)25-24(26(31)19-8-15-23(29)17(3)16-19)27(32)28(33)30(25)20-9-13-22(14-10-20)35-5-2/h6-16,25,31H,4-5H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 536.42 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108674848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).