4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione

C27H32N2O5 — CID 3818719

IUPAC4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1
InChIInChI=1S/C27H32N2O5/c1-19(2)18-34-22-10-8-21(9-11-22)25(30)23-24(20-6-4-3-5-7-20)29(27(32)26(23)31)13-12-28-14-16-33-17-15-28/h3-11,19,24,30H,12-18H2,1-2H3
InChIKeyRGKJJZFQHUXQCC-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.48
Rot. Bonds8

About 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione

4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 3818719) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID3818719
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1
InChIInChI=1S/C27H32N2O5/c1-19(2)18-34-22-10-8-21(9-11-22)25(30)23-24(20-6-4-3-5-7-20)29(27(32)26(23)31)13-12-28-14-16-33-17-15-28/h3-11,19,24,30H,12-18H2,1-2H3
InChIKeyRGKJJZFQHUXQCC-UHFFFAOYSA-N
XLogP3.48
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.48
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

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6222713
5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3357508
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98287094
(5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40964892
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 5389239
(4E,5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98287109
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6230397
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3967591
(5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40984615
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 1283649
(5S)-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28910120
4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3971654

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione (CID 3818719) is 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione is CC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1.
What is the InChIKey of 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is RGKJJZFQHUXQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-19(2)18-34-22-10-8-21(9-11-22)25(30)23-24(20-6-4-3-5-7-20)29(27(32)26(23)31)13-12-28-14-16-33-17-15-28/h3-11,19,24,30H,12-18H2,1-2H3.
What are the key properties of 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione?
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 464.56 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 3818719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).