(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H26FNO6 — CID 108709076

IUPAC(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C28H26FNO6/c1-16-14-19(7-10-21(16)29)26(32)24-25(18-5-8-20(31)9-6-18)30(28(34)27(24)33)13-12-17-4-11-22(35-2)23(15-17)36-3/h4-11,14-15,25,31-32H,12-13H2,1-3H3/b26-24-
InChIKeyBNLYTBXMADRKEE-LCUIJRPUSA-N
MW491.52 g/mol
LogP4.52
Rot. Bonds7

About (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709076) has the molecular formula C28H26FNO6 and a molecular weight of 491.52 g/mol. Its IUPAC name is (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108709076
Molecular FormulaC28H26FNO6
Molecular Weight491.52 g/mol
Exact Mass491.17
IUPAC Name(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C28H26FNO6/c1-16-14-19(7-10-21(16)29)26(32)24-25(18-5-8-20(31)9-6-18)30(28(34)27(24)33)13-12-17-4-11-22(35-2)23(15-17)36-3/h4-11,14-15,25,31-32H,12-13H2,1-3H3/b26-24-
InChIKeyBNLYTBXMADRKEE-LCUIJRPUSA-N
XLogP4.52
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.52
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

(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709059
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752921
(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694915
(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
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6142618
(5R)-5-(3,4-dimethoxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1496352
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583304
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1496435
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4074136
methyl 4-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1153380
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694630

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709076) is (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccc(O)cc2)cc1OC.
What is the InChIKey of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BNLYTBXMADRKEE-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26FNO6/c1-16-14-19(7-10-21(16)29)26(32)24-25(18-5-8-20(31)9-6-18)30(28(34)27(24)33)13-12-17-4-11-22(35-2)23(15-17)36-3/h4-11,14-15,25,31-32H,12-13H2,1-3H3/b26-24-.
What are the key properties of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).