(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C27H25NO6 — CID 6752921

IUPAC(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C27H25NO6/c1-33-21-13-8-17(16-22(21)34-2)14-15-28-24(18-9-11-20(29)12-10-18)23(26(31)27(28)32)25(30)19-6-4-3-5-7-19/h3-13,16,24,29-30H,14-15H2,1-2H3/t24-/m0/s1
InChIKeyXFOZBGZXNUCJNJ-DEOSSOPVSA-N
MW459.50 g/mol
LogP4.07
Rot. Bonds7

About (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6752921) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6752921
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C27H25NO6/c1-33-21-13-8-17(16-22(21)34-2)14-15-28-24(18-9-11-20(29)12-10-18)23(26(31)27(28)32)25(30)19-6-4-3-5-7-19/h3-13,16,24,29-30H,14-15H2,1-2H3/t24-/m0/s1
InChIKeyXFOZBGZXNUCJNJ-DEOSSOPVSA-N
XLogP4.07
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
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

(5R)-5-(3,4-dimethoxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1496352
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709059
methyl 4-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1153380
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6003525
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1496419
5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 76538097
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6003558
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709076
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 17037893
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108701445
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1153373
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6142618

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 6752921) is (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1OC.
What is the InChIKey of (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is XFOZBGZXNUCJNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25NO6/c1-33-21-13-8-17(16-22(21)34-2)14-15-28-24(18-9-11-20(29)12-10-18)23(26(31)27(28)32)25(30)19-6-4-3-5-7-19/h3-13,16,24,29-30H,14-15H2,1-2H3/t24-/m0/s1.
What are the key properties of (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 459.50 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6752921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).