(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C22H19BrClNO4 — CID 1294896

IUPAC(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2cccc(Br)c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19BrClNO4/c23-15-4-1-3-14(11-15)19-18(20(26)13-6-8-16(24)9-7-13)21(27)22(28)25(19)12-17-5-2-10-29-17/h1,3-4,6-9,11,17,19,26H,2,5,10,12H2/t17-,19-/m1/s1
InChIKeyNCVOOBQRDWRMBZ-IEBWSBKVSA-N
MW476.75 g/mol
LogP4.70
Rot. Bonds4

About (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 1294896) has the molecular formula C22H19BrClNO4 and a molecular weight of 476.75 g/mol. Its IUPAC name is (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID1294896
Molecular FormulaC22H19BrClNO4
Molecular Weight476.75 g/mol
Exact Mass475.02
IUPAC Name(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2cccc(Br)c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19BrClNO4/c23-15-4-1-3-14(11-15)19-18(20(26)13-6-8-16(24)9-7-13)21(27)22(28)25(19)12-17-5-2-10-29-17/h1,3-4,6-9,11,17,19,26H,2,5,10,12H2/t17-,19-/m1/s1
InChIKeyNCVOOBQRDWRMBZ-IEBWSBKVSA-N
XLogP4.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 54.70
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1296023
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6121051
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1277105
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 23987800
(5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1038343
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6170201
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6070161
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98386772
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154
4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 2878236
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 5442833

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 1294896) is (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2cccc(Br)c2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is NCVOOBQRDWRMBZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H19BrClNO4/c23-15-4-1-3-14(11-15)19-18(20(26)13-6-8-16(24)9-7-13)21(27)22(28)25(19)12-17-5-2-10-29-17/h1,3-4,6-9,11,17,19,26H,2,5,10,12H2/t17-,19-/m1/s1.
What are the key properties of (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 476.75 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1294896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).