(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C27H28ClN3O4 — CID 27303326

IUPAC(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(CC)cc2)cc1Cl
InChIInChI=1S/C27H28ClN3O4/c1-3-18-6-8-19(9-7-18)24-23(25(32)20-10-11-22(35-4-2)21(28)16-20)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24,32H,3-5,13-14H2,1-2H3/t24-/m0/s1
InChIKeyXXOGCHPHMQXESU-DEOSSOPVSA-N
MW493.99 g/mol
LogP5.01
Rot. Bonds9

About (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 27303326) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID27303326
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Name(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(CC)cc2)cc1Cl
InChIInChI=1S/C27H28ClN3O4/c1-3-18-6-8-19(9-7-18)24-23(25(32)20-10-11-22(35-4-2)21(28)16-20)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24,32H,3-5,13-14H2,1-2H3/t24-/m0/s1
InChIKeyXXOGCHPHMQXESU-DEOSSOPVSA-N
XLogP5.01
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.01
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

(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40905165
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3571785
(4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98386122
(4E,5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98319017
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3842945
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40830937
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2936752
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387126
5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4632344
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5346828
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 27303385
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98380469

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 27303326) is (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(CC)cc2)cc1Cl.
What is the InChIKey of (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is XXOGCHPHMQXESU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-3-18-6-8-19(9-7-18)24-23(25(32)20-10-11-22(35-4-2)21(28)16-20)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24,32H,3-5,13-14H2,1-2H3/t24-/m0/s1.
What are the key properties of (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 493.99 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27303326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).