(5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H28ClNO5 — CID 41042944

IUPAC(5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO5/c1-15(2)14-32-19-9-10-20(16(3)13-19)23(28)21-22(17-5-7-18(26)8-6-17)27(11-12-31-4)25(30)24(21)29/h5-10,13,15,22,28H,11-12,14H2,1-4H3/t22-/m1/s1
InChIKeyAXZOPSMOVRBYEH-JOCHJYFZSA-N
MW457.95 g/mol
LogP4.75
Rot. Bonds8

About (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 41042944) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID41042944
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name(5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO5/c1-15(2)14-32-19-9-10-20(16(3)13-19)23(28)21-22(17-5-7-18(26)8-6-17)27(11-12-31-4)25(30)24(21)29/h5-10,13,15,22,28H,11-12,14H2,1-4H3/t22-/m1/s1
InChIKeyAXZOPSMOVRBYEH-JOCHJYFZSA-N
XLogP4.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.75
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27290917
(4E,5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98343972
(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98343987
5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3702036
(4E,5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98486051
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40909728
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40995226
5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 75098404
(4E,5R)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98367281
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588741
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588738
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98350014

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 41042944) is (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is AXZOPSMOVRBYEH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-15(2)14-32-19-9-10-20(16(3)13-19)23(28)21-22(17-5-7-18(26)8-6-17)27(11-12-31-4)25(30)24(21)29/h5-10,13,15,22,28H,11-12,14H2,1-4H3/t22-/m1/s1.
What are the key properties of (5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(5R)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 457.95 g/mol, XLogP of 4.75, 8 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-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41042944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).