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

C28H26FNO6 — CID 1496435

IUPAC(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C28H26FNO6/c1-34-21-6-4-5-19(16-21)26(31)24-25(18-8-10-20(29)11-9-18)30(28(33)27(24)32)14-13-17-7-12-22(35-2)23(15-17)36-3/h4-12,15-16,25,31H,13-14H2,1-3H3/t25-/m0/s1
InChIKeyIIHMOAAWGVYXMU-VWLOTQADSA-N
MW491.52 g/mol
LogP4.52
Rot. Bonds8

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

(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1496435) has the molecular formula C28H26FNO6 and a molecular weight of 491.52 g/mol. Its IUPAC name is (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1496435
Molecular FormulaC28H26FNO6
Molecular Weight491.52 g/mol
Exact Mass491.17
IUPAC Name(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C28H26FNO6/c1-34-21-6-4-5-19(16-21)26(31)24-25(18-8-10-20(29)11-9-18)30(28(33)27(24)32)14-13-17-7-12-22(35-2)23(15-17)36-3/h4-12,15-16,25,31H,13-14H2,1-3H3/t25-/m0/s1
InChIKeyIIHMOAAWGVYXMU-VWLOTQADSA-N
XLogP4.52
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.52
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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 17037893
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6003558
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4074136
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108701445
(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
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108643414
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752921
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6142618
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3382501
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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694613

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 1496435) is (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(F)cc2)c1.
What is the InChIKey of (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is IIHMOAAWGVYXMU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26FNO6/c1-34-21-6-4-5-19(16-21)26(31)24-25(18-8-10-20(29)11-9-18)30(28(33)27(24)32)14-13-17-7-12-22(35-2)23(15-17)36-3/h4-12,15-16,25,31H,13-14H2,1-3H3/t25-/m0/s1.
What are the key properties of (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 491.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 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-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1496435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).