(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C24H27ClN2O5 — CID 28836220

IUPAC(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C24H27ClN2O5/c1-4-32-17-9-6-15(7-10-17)21-20(22(29)18-14-16(25)8-11-19(18)28)23(30)24(31)27(21)13-5-12-26(2)3/h6-11,14,21,28-29H,4-5,12-13H2,1-3H3/t21-/m1/s1
InChIKeyJFJZWBWCQZPQEA-OAQYLSRUSA-N
MW458.94 g/mol
LogP3.82
Rot. Bonds8

About (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28836220) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID28836220
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C24H27ClN2O5/c1-4-32-17-9-6-15(7-10-17)21-20(22(29)18-14-16(25)8-11-19(18)28)23(30)24(31)27(21)13-5-12-26(2)3/h6-11,14,21,28-29H,4-5,12-13H2,1-3H3/t21-/m1/s1
InChIKeyJFJZWBWCQZPQEA-OAQYLSRUSA-N
XLogP3.82
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 53.82
H-Bond Donors ≤ 52
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

4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 73263814
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28836234
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 1323951
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836350
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 2933967
4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 73263890
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602404
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635580
(4E)-5-(4-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6113917
methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28836498
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596619
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5389242

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 28836220) is (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JFJZWBWCQZPQEA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-4-32-17-9-6-15(7-10-17)21-20(22(29)18-14-16(25)8-11-19(18)28)23(30)24(31)27(21)13-5-12-26(2)3/h6-11,14,21,28-29H,4-5,12-13H2,1-3H3/t21-/m1/s1.
What are the key properties of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 458.94 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28836220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).