(4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C27H31ClN2O5 — CID 23959461

IUPAC(4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H31ClN2O5/c1-18(2)35-22-9-7-19(8-10-22)25(31)23-24(20-5-3-6-21(28)17-20)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h3,5-10,17-18,24,31H,4,11-16H2,1-2H3/b25-23-
InChIKeyQMYRGKQSNCMHED-BZZOAKBMSA-N
MW499.01 g/mol
LogP4.27
Rot. Bonds8

About (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 23959461) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID23959461
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Name(4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H31ClN2O5/c1-18(2)35-22-9-7-19(8-10-22)25(31)23-24(20-5-3-6-21(28)17-20)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h3,5-10,17-18,24,31H,4,11-16H2,1-2H3/b25-23-
InChIKeyQMYRGKQSNCMHED-BZZOAKBMSA-N
XLogP4.27
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.27
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

(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 98302412
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 6090120
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 5389239
5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3802394
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5389238
(4E,5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98302361
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 18811906
(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98381065
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6230001
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3784711
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28803783
(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28747956

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 23959461) is (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(Cl)c2)cc1.
What is the InChIKey of (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is QMYRGKQSNCMHED-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-18(2)35-22-9-7-19(8-10-22)25(31)23-24(20-5-3-6-21(28)17-20)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h3,5-10,17-18,24,31H,4,11-16H2,1-2H3/b25-23-.
What are the key properties of (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 499.01 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23959461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).