(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C25H24ClNO5 — CID 27302553

IUPAC(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24ClNO5/c1-2-13-31-19-11-7-17(8-12-19)23(28)21-22(16-5-9-18(26)10-6-16)27(25(30)24(21)29)15-20-4-3-14-32-20/h2,5-12,20,22,28H,1,3-4,13-15H2/t20-,22-/m1/s1
InChIKeyPKJQESOTAPRTKZ-IFMALSPDSA-N
MW453.92 g/mol
LogP4.51
Rot. Bonds7

About (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 27302553) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID27302553
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Name(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24ClNO5/c1-2-13-31-19-11-7-17(8-12-19)23(28)21-22(16-5-9-18(26)10-6-16)27(25(30)24(21)29)15-20-4-3-14-32-20/h2,5-12,20,22,28H,1,3-4,13-15H2/t20-,22-/m1/s1
InChIKeyPKJQESOTAPRTKZ-IFMALSPDSA-N
XLogP4.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27302551
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27302861
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27302863
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6011897
(5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303185
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1295636
(5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1038343
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303191
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6070161
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40960027
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40960025

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 27302553) is (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is PKJQESOTAPRTKZ-IFMALSPDSA-N. The full InChI is InChI=1S/C25H24ClNO5/c1-2-13-31-19-11-7-17(8-12-19)23(28)21-22(16-5-9-18(26)10-6-16)27(25(30)24(21)29)15-20-4-3-14-32-20/h2,5-12,20,22,28H,1,3-4,13-15H2/t20-,22-/m1/s1.
What are the key properties of (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 453.92 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 27302553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).