(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C27H22FNO7 — CID 108674751

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H22FNO7/c1-3-34-18-8-4-15(5-9-18)24-23(25(30)19-12-16(28)6-10-20(19)33-2)26(31)27(32)29(24)17-7-11-21-22(13-17)36-14-35-21/h4-13,24,30H,3,14H2,1-2H3/b25-23+
InChIKeyZOKFIXGGSHIKFJ-WJTDDFOZSA-N
MW491.47 g/mol
LogP4.59
Rot. Bonds6

About (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108674751) has the molecular formula C27H22FNO7 and a molecular weight of 491.47 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108674751
Molecular FormulaC27H22FNO7
Molecular Weight491.47 g/mol
Exact Mass491.14
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H22FNO7/c1-3-34-18-8-4-15(5-9-18)24-23(25(30)19-12-16(28)6-10-20(19)33-2)26(31)27(32)29(24)17-7-11-21-22(13-17)36-14-35-21/h4-13,24,30H,3,14H2,1-2H3/b25-23+
InChIKeyZOKFIXGGSHIKFJ-WJTDDFOZSA-N
XLogP4.59
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.59
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

(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715805
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674677
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674709
(4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595144
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598267
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108674670
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674753
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674734
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108674704
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584048
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108718261
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 108674740

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108674751) is (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is ZOKFIXGGSHIKFJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22FNO7/c1-3-34-18-8-4-15(5-9-18)24-23(25(30)19-12-16(28)6-10-20(19)33-2)26(31)27(32)29(24)17-7-11-21-22(13-17)36-14-35-21/h4-13,24,30H,3,14H2,1-2H3/b25-23+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 491.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108674751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).