(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H28N2O5 — CID 41000388

IUPAC(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C28H28N2O5/c1-4-34-22-11-7-20(8-12-22)25-24(26(31)21-9-13-23(14-10-21)35-18(2)3)27(32)28(33)30(25)17-19-6-5-15-29-16-19/h5-16,18,25,31H,4,17H2,1-3H3/t25-/m1/s1
InChIKeyHUDLXYAVSXBWEM-RUZDIDTESA-N
MW472.54 g/mol
LogP4.89
Rot. Bonds8

About (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41000388) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID41000388
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C28H28N2O5/c1-4-34-22-11-7-20(8-12-22)25-24(26(31)21-9-13-23(14-10-21)35-18(2)3)27(32)28(33)30(25)17-19-6-5-15-29-16-19/h5-16,18,25,31H,4,17H2,1-3H3/t25-/m1/s1
InChIKeyHUDLXYAVSXBWEM-RUZDIDTESA-N
XLogP4.89
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.89
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)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6138917
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6070650
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6160380
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324351
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40905426
(4Z)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6307458
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720811
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4613316
(5S)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41070009
(4E,5S)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98287168
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 41000388) is (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is HUDLXYAVSXBWEM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28N2O5/c1-4-34-22-11-7-20(8-12-22)25-24(26(31)21-9-13-23(14-10-21)35-18(2)3)27(32)28(33)30(25)17-19-6-5-15-29-16-19/h5-16,18,25,31H,4,17H2,1-3H3/t25-/m1/s1.
What are the key properties of (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 472.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41000388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).