(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H28N2O6 — CID 1162028

IUPAC(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1OC
InChIInChI=1S/C28H28N2O6/c1-5-36-22-11-8-19(14-23(22)35-4)25-24(26(31)21-10-9-20(34-3)13-17(21)2)27(32)28(33)30(25)16-18-7-6-12-29-15-18/h6-15,25,31H,5,16H2,1-4H3/t25-/m1/s1
InChIKeyQMUCMLJZJPLPFR-RUZDIDTESA-N
MW488.54 g/mol
LogP4.43
Rot. Bonds8

About (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1162028) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1162028
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1OC
InChIInChI=1S/C28H28N2O6/c1-5-36-22-11-8-19(14-23(22)35-4)25-24(26(31)21-10-9-20(34-3)13-17(21)2)27(32)28(33)30(25)16-18-7-6-12-29-15-18/h6-15,25,31H,5,16H2,1-4H3/t25-/m1/s1
InChIKeyQMUCMLJZJPLPFR-RUZDIDTESA-N
XLogP4.43
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 23765004
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312348
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6245576
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6161399
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1161974
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 7182841
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6020421
(5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40915234
(4E,5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98377957
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98347809
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108576594
(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98374624

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1162028) is (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1OC.
What is the InChIKey of (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is QMUCMLJZJPLPFR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28N2O6/c1-5-36-22-11-8-19(14-23(22)35-4)25-24(26(31)21-10-9-20(34-3)13-17(21)2)27(32)28(33)30(25)16-18-7-6-12-29-15-18/h6-15,25,31H,5,16H2,1-4H3/t25-/m1/s1.
What are the key properties of (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1162028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).