methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate

C24H22BrNO6 — CID 27302404

IUPACmethyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C24H22BrNO6/c1-31-24(30)16-6-4-14(5-7-16)20-19(21(27)15-8-10-17(25)11-9-15)22(28)23(29)26(20)13-18-3-2-12-32-18/h4-11,18,20,27H,2-3,12-13H2,1H3/t18-,20+/m0/s1
InChIKeyXLYNLVOWUJFORS-AZUAARDMSA-N
MW500.35 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate

methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate (PubChem CID 27302404) has the molecular formula C24H22BrNO6 and a molecular weight of 500.35 g/mol. Its IUPAC name is methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate
PubChem CID27302404
Molecular FormulaC24H22BrNO6
Molecular Weight500.35 g/mol
Exact Mass499.06
IUPAC Namemethyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C24H22BrNO6/c1-31-24(30)16-6-4-14(5-7-16)20-19(21(27)15-8-10-17(25)11-9-15)22(28)23(29)26(20)13-18-3-2-12-32-18/h4-11,18,20,27H,2-3,12-13H2,1H3/t18-,20+/m0/s1
InChIKeyXLYNLVOWUJFORS-AZUAARDMSA-N
XLogP3.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.84
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)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98377991
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3296443
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1037980
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303610
4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 4635531
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6120861
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642669
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125655
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3380422
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 11841988

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate (CID 27302404) is methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1.
What is the InChIKey of methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate?
The InChIKey is XLYNLVOWUJFORS-AZUAARDMSA-N. The full InChI is InChI=1S/C24H22BrNO6/c1-31-24(30)16-6-4-14(5-7-16)20-19(21(27)15-8-10-17(25)11-9-15)22(28)23(29)26(20)13-18-3-2-12-32-18/h4-11,18,20,27H,2-3,12-13H2,1H3/t18-,20+/m0/s1.
What are the key properties of methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate?
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate has a molecular weight of 500.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 27302404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).