(5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C27H32N2O7 — CID 28837123

IUPAC(5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC(C)C)c2)c(O)c1
InChIInChI=1S/C27H32N2O7/c1-17(2)36-20-6-4-5-18(15-20)24-23(25(31)21-8-7-19(34-3)16-22(21)30)26(32)27(33)29(24)10-9-28-11-13-35-14-12-28/h4-8,15-17,24,30-31H,9-14H2,1-3H3/t24-/m0/s1
InChIKeyKFRZMTVVJCIUKZ-DEOSSOPVSA-N
MW496.56 g/mol
LogP2.94
Rot. Bonds8

About (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28837123) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID28837123
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name(5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC(C)C)c2)c(O)c1
InChIInChI=1S/C27H32N2O7/c1-17(2)36-20-6-4-5-18(15-20)24-23(25(31)21-8-7-19(34-3)16-22(21)30)26(32)27(33)29(24)10-9-28-11-13-35-14-12-28/h4-8,15-17,24,30-31H,9-14H2,1-3H3/t24-/m0/s1
InChIKeyKFRZMTVVJCIUKZ-DEOSSOPVSA-N
XLogP2.94
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837139
4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 73263970
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837081
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3738479
(5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40937558
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6123260
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1415119
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 98353758
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3421357
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28803783
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3784711
(4E)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6295168

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 28837123) is (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC(C)C)c2)c(O)c1.
What is the InChIKey of (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KFRZMTVVJCIUKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-17(2)36-20-6-4-5-18(15-20)24-23(25(31)21-8-7-19(34-3)16-22(21)30)26(32)27(33)29(24)10-9-28-11-13-35-14-12-28/h4-8,15-17,24,30-31H,9-14H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28837123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).