(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione

C21H18BrNO4 — CID 5497786

IUPAC(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C21H18BrNO4/c1-3-11-23-18(14-5-4-6-16(12-14)27-2)17(20(25)21(23)26)19(24)13-7-9-15(22)10-8-13/h3-10,12,18,24H,1,11H2,2H3/b19-17+/t18-/m0/s1
InChIKeyUSQAPFQRXPWDIB-GHNGSUTGSA-N
MW428.28 g/mol
LogP4.07
Rot. Bonds5

About (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione

(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 5497786) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID5497786
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C21H18BrNO4/c1-3-11-23-18(14-5-4-6-16(12-14)27-2)17(20(25)21(23)26)19(24)13-7-9-15(22)10-8-13/h3-10,12,18,24H,1,11H2,2H3/b19-17+/t18-/m0/s1
InChIKeyUSQAPFQRXPWDIB-GHNGSUTGSA-N
XLogP4.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.07
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1361549
(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395134
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395176
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2917666
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3826311
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1354214
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1372727
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 1117340
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
[3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663626
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7025510
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305866

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione (CID 5497786) is (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc(OC)c1.
What is the InChIKey of (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is USQAPFQRXPWDIB-GHNGSUTGSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-3-11-23-18(14-5-4-6-16(12-14)27-2)17(20(25)21(23)26)19(24)13-7-9-15(22)10-8-13/h3-10,12,18,24H,1,11H2,2H3/b19-17+/t18-/m0/s1.
What are the key properties of (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 428.28 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 5497786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).