(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C24H21BrN2O5 — CID 98378661

IUPAC(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1
InChIInChI=1S/C24H21BrN2O5/c1-3-11-31-18-6-4-5-16(13-18)21-20(22(28)15-7-9-17(25)10-8-15)23(29)24(30)27(21)19-12-14(2)32-26-19/h4-10,12-13,21,28H,3,11H2,1-2H3/b22-20+/t21-/m1/s1
InChIKeyZZGWXSUNZWHFTF-JBCNATCCSA-N
MW497.35 g/mol
LogP5.16
Rot. Bonds6

About (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98378661) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98378661
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1
InChIInChI=1S/C24H21BrN2O5/c1-3-11-31-18-6-4-5-16(13-18)21-20(22(28)15-7-9-17(25)10-8-15)23(29)24(30)27(21)19-12-14(2)32-26-19/h4-10,12-13,21,28H,3,11H2,1-2H3/b22-20+/t21-/m1/s1
InChIKeyZZGWXSUNZWHFTF-JBCNATCCSA-N
XLogP5.16
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98348873
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98348882
(4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98376572
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98344967
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4683457
methyl 4-[(2R,3E)-3-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98346374
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98327054
(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41101102
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 1307973
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190142
5-(3-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3752874
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 41012225

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 98378661) is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1.
What is the InChIKey of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZZGWXSUNZWHFTF-JBCNATCCSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-3-11-31-18-6-4-5-16(13-18)21-20(22(28)15-7-9-17(25)10-8-15)23(29)24(30)27(21)19-12-14(2)32-26-19/h4-10,12-13,21,28H,3,11H2,1-2H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 497.35 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98378661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).