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

C24H24BrNO5 — CID 23987800

IUPAC(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C24H24BrNO5/c1-2-30-18-10-8-15(9-11-18)22(27)20-21(16-5-3-6-17(25)13-16)26(24(29)23(20)28)14-19-7-4-12-31-19/h3,5-6,8-11,13,19,21,27H,2,4,7,12,14H2,1H3/b22-20-
InChIKeyPMCSUJMEQDYXFY-XDOYNYLZSA-N
MW486.36 g/mol
LogP4.45
Rot. Bonds6

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

(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 23987800) has the molecular formula C24H24BrNO5 and a molecular weight of 486.36 g/mol. Its IUPAC name is (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID23987800
Molecular FormulaC24H24BrNO5
Molecular Weight486.36 g/mol
Exact Mass485.08
IUPAC Name(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C24H24BrNO5/c1-2-30-18-10-8-15(9-11-18)22(27)20-21(16-5-3-6-17(25)13-16)26(24(29)23(20)28)14-19-7-4-12-31-19/h3,5-6,8-11,13,19,21,27H,2,4,7,12,14H2,1H3/b22-20-
InChIKeyPMCSUJMEQDYXFY-XDOYNYLZSA-N
XLogP4.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.45
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

(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303066
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303073
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303068
(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1294896
(5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1296023
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303062
5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 5093566
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634193
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613318
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303610

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 23987800) is (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc(Br)c2)cc1.
What is the InChIKey of (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PMCSUJMEQDYXFY-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H24BrNO5/c1-2-30-18-10-8-15(9-11-18)22(27)20-21(16-5-3-6-17(25)13-16)26(24(29)23(20)28)14-19-7-4-12-31-19/h3,5-6,8-11,13,19,21,27H,2,4,7,12,14H2,1H3/b22-20-.
What are the key properties of (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 486.36 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23987800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).