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

C24H24ClNO6 — CID 98378929

IUPAC(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1
InChIInChI=1S/C24H24ClNO6/c1-30-16-9-10-19(31-2)18(12-16)21-20(22(27)14-5-7-15(25)8-6-14)23(28)24(29)26(21)13-17-4-3-11-32-17/h5-10,12,17,21,27H,3-4,11,13H2,1-2H3/b22-20+/t17-,21+/m1/s1
InChIKeyXPNKGINVNPBNGN-CFOFYBNBSA-N
MW457.91 g/mol
LogP3.96
Rot. Bonds6

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

(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 98378929) has the molecular formula C24H24ClNO6 and a molecular weight of 457.91 g/mol. Its IUPAC name is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID98378929
Molecular FormulaC24H24ClNO6
Molecular Weight457.91 g/mol
Exact Mass457.13
IUPAC Name(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1
InChIInChI=1S/C24H24ClNO6/c1-30-16-9-10-19(31-2)18(12-16)21-20(22(27)14-5-7-15(25)8-6-14)23(28)24(29)26(21)13-17-4-3-11-32-17/h5-10,12,17,21,27H,3-4,11,13H2,1-2H3/b22-20+/t17-,21+/m1/s1
InChIKeyXPNKGINVNPBNGN-CFOFYBNBSA-N
XLogP3.96
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.96
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

(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1496363
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1295636
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98386772
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600143
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98374117
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4633524
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28630245
(4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98321111
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277261
5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2940294
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 98378929) is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1.
What is the InChIKey of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is XPNKGINVNPBNGN-CFOFYBNBSA-N. The full InChI is InChI=1S/C24H24ClNO6/c1-30-16-9-10-19(31-2)18(12-16)21-20(22(27)14-5-7-15(25)8-6-14)23(28)24(29)26(21)13-17-4-3-11-32-17/h5-10,12,17,21,27H,3-4,11,13H2,1-2H3/b22-20+/t17-,21+/m1/s1.
What are the key properties of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 457.91 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98378929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).