(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C26H31NO8 — CID 41073458

IUPAC(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H31NO8/c1-15-12-17(32-3)8-9-18(15)23(28)21-22(27(10-7-11-31-2)26(30)24(21)29)16-13-19(33-4)25(35-6)20(14-16)34-5/h8-9,12-14,22,28H,7,10-11H2,1-6H3/t22-/m1/s1
InChIKeyKWEILDRTJVPWSP-JOCHJYFZSA-N
MW485.53 g/mol
LogP3.49
Rot. Bonds10

About (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41073458) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID41073458
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H31NO8/c1-15-12-17(32-3)8-9-18(15)23(28)21-22(27(10-7-11-31-2)26(30)24(21)29)16-13-19(33-4)25(35-6)20(14-16)34-5/h8-9,12-14,22,28H,7,10-11H2,1-6H3/t22-/m1/s1
InChIKeyKWEILDRTJVPWSP-JOCHJYFZSA-N
XLogP3.49
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98351989
(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6013170
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147683
2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757619
2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971935
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98350710
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40983874
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 2917725
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27882748
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3147689
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643711
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612591

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 41073458) is (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KWEILDRTJVPWSP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31NO8/c1-15-12-17(32-3)8-9-18(15)23(28)21-22(27(10-7-11-31-2)26(30)24(21)29)16-13-19(33-4)25(35-6)20(14-16)34-5/h8-9,12-14,22,28H,7,10-11H2,1-6H3/t22-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.53 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41073458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).