(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C25H27ClN2O5 — CID 1341493

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C25H27ClN2O5/c1-32-20-9-5-17(6-10-20)22-21(23(29)18-3-7-19(26)8-4-18)24(30)25(31)28(22)12-2-11-27-13-15-33-16-14-27/h3-10,22,29H,2,11-16H2,1H3/t22-/m0/s1
InChIKeyUBCPVLRXFWHVFR-QFIPXVFZSA-N
MW470.95 g/mol
LogP3.49
Rot. Bonds7

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 1341493) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID1341493
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C25H27ClN2O5/c1-32-20-9-5-17(6-10-20)22-21(23(29)18-3-7-19(26)8-4-18)24(30)25(31)28(22)12-2-11-27-13-15-33-16-14-27/h3-10,22,29H,2,11-16H2,1H3/t22-/m0/s1
InChIKeyUBCPVLRXFWHVFR-QFIPXVFZSA-N
XLogP3.49
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.49
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

4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3146608
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5447669
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3688666
(5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28605787
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 980652
5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3726562
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447520
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98320574
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5389238
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40960298
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6201982

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 1341493) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc([C@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is UBCPVLRXFWHVFR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-32-20-9-5-17(6-10-20)22-21(23(29)18-3-7-19(26)8-4-18)24(30)25(31)28(22)12-2-11-27-13-15-33-16-14-27/h3-10,22,29H,2,11-16H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 470.95 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1341493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).