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

C20H15BrClNO3 — CID 1354214

IUPAC(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H15BrClNO3/c1-2-11-23-17(12-5-9-15(22)10-6-12)16(19(25)20(23)26)18(24)13-3-7-14(21)8-4-13/h2-10,17,24H,1,11H2/t17-/m0/s1
InChIKeyMZRRHVLYVIRWBQ-KRWDZBQOSA-N
MW432.70 g/mol
LogP4.71
Rot. Bonds4

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

(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 1354214) has the molecular formula C20H15BrClNO3 and a molecular weight of 432.70 g/mol. Its IUPAC name is (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID1354214
Molecular FormulaC20H15BrClNO3
Molecular Weight432.70 g/mol
Exact Mass430.99
IUPAC Name(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H15BrClNO3/c1-2-11-23-17(12-5-9-15(22)10-6-12)16(19(25)20(23)26)18(24)13-3-7-14(21)8-4-13/h2-10,17,24H,1,11H2/t17-/m0/s1
InChIKeyMZRRHVLYVIRWBQ-KRWDZBQOSA-N
XLogP4.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3826311
(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395134
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3510191
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395176
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1372727
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1361549
(4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98375459
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 5497786
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-chlorophenyl)methyl]pyrrolidine-2,3-dione
CID 6236425
ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate
CID 4273097
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3250627
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione (CID 1354214) is (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is MZRRHVLYVIRWBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15BrClNO3/c1-2-11-23-17(12-5-9-15(22)10-6-12)16(19(25)20(23)26)18(24)13-3-7-14(21)8-4-13/h2-10,17,24H,1,11H2/t17-/m0/s1.
What are the key properties of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 432.70 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 1354214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).