(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C32H42N2O5 — CID 31557981

IUPAC(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C32H42N2O5/c1-6-18-39-25-12-13-26(22(2)21-25)29(35)27-28(23-8-10-24(11-9-23)32(3,4)5)34(31(37)30(27)36)15-7-14-33-16-19-38-20-17-33/h8-13,21,28,35H,6-7,14-20H2,1-5H3/t28-/m0/s1
InChIKeyUUZDWOTYBUCQCP-NDEPHWFRSA-N
MW534.70 g/mol
LogP5.23
Rot. Bonds9

About (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 31557981) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID31557981
Molecular FormulaC32H42N2O5
Molecular Weight534.70 g/mol
Exact Mass534.31
IUPAC Name(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C32H42N2O5/c1-6-18-39-25-12-13-26(22(2)21-25)29(35)27-28(23-8-10-24(11-9-23)32(3,4)5)34(31(37)30(27)36)15-7-14-33-16-19-38-20-17-33/h8-13,21,28,35H,6-7,14-20H2,1-5H3/t28-/m0/s1
InChIKeyUUZDWOTYBUCQCP-NDEPHWFRSA-N
XLogP5.23
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.23
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

(5R)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557961
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386320
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386811
5-(4-tert-butylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3469675
(5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40805859
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3259764
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6560088
4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5176841
(5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31557812
(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6295165
4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5189729
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 31558312

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 31557981) is (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is UUZDWOTYBUCQCP-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H42N2O5/c1-6-18-39-25-12-13-26(22(2)21-25)29(35)27-28(23-8-10-24(11-9-23)32(3,4)5)34(31(37)30(27)36)15-7-14-33-16-19-38-20-17-33/h8-13,21,28,35H,6-7,14-20H2,1-5H3/t28-/m0/s1.
What are the key properties of (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 534.70 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 31557981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).