(5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C28H32N2O5 — CID 31593357

IUPAC(5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C
InChIInChI=1S/C28H32N2O5/c1-4-15-35-23-10-9-22(18-20(23)3)26(31)24-25(21-7-5-19(2)6-8-21)30(28(33)27(24)32)12-11-29-13-16-34-17-14-29/h4-10,18,25,31H,1,11-17H2,2-3H3/t25-/m1/s1
InChIKeyJVDDHLQEVCYLFE-RUZDIDTESA-N
MW476.57 g/mol
LogP3.62
Rot. Bonds8

About (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 31593357) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID31593357
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C
InChIInChI=1S/C28H32N2O5/c1-4-15-35-23-10-9-22(18-20(23)3)26(31)24-25(21-7-5-19(2)6-8-21)30(28(33)27(24)32)12-11-29-13-16-34-17-14-29/h4-10,18,25,31H,1,11-17H2,2-3H3/t25-/m1/s1
InChIKeyJVDDHLQEVCYLFE-RUZDIDTESA-N
XLogP3.62
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.62
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6257851
4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 5179765
(5R)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 31558497
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23851617
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3250571
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23740720
(5R)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557679
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168110
(4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 126477607
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31593070
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 31557894
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4081317

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 31593357) is (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C.
What is the InChIKey of (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is JVDDHLQEVCYLFE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N2O5/c1-4-15-35-23-10-9-22(18-20(23)3)26(31)24-25(21-7-5-19(2)6-8-21)30(28(33)27(24)32)12-11-29-13-16-34-17-14-29/h4-10,18,25,31H,1,11-17H2,2-3H3/t25-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 476.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 31593357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).