(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

C27H23F2NO5 — CID 108675862

IUPAC(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(F)c(F)c2)c1
InChIInChI=1S/C27H23F2NO5/c1-4-35-19-7-5-6-16(13-19)24-23(25(31)17-8-11-22(34-3)15(2)12-17)26(32)27(33)30(24)18-9-10-20(28)21(29)14-18/h5-14,24,31H,4H2,1-3H3/b25-23+
InChIKeyOJNRLQFFKITFJY-WJTDDFOZSA-N
MW479.48 g/mol
LogP5.31
Rot. Bonds6

About (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108675862) has the molecular formula C27H23F2NO5 and a molecular weight of 479.48 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108675862
Molecular FormulaC27H23F2NO5
Molecular Weight479.48 g/mol
Exact Mass479.15
IUPAC Name(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(F)c(F)c2)c1
InChIInChI=1S/C27H23F2NO5/c1-4-35-19-7-5-6-16(13-19)24-23(25(31)17-8-11-22(34-3)15(2)12-17)26(32)27(33)30(24)18-9-10-20(28)21(29)14-18/h5-14,24,31H,4H2,1-3H3/b25-23+
InChIKeyOJNRLQFFKITFJY-WJTDDFOZSA-N
XLogP5.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604834
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596160
(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108703641
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583716
(4E)-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676038
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632383
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666201
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675916
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711840
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108676063
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591559

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108675862) is (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(F)c(F)c2)c1.
What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is OJNRLQFFKITFJY-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23F2NO5/c1-4-35-19-7-5-6-16(13-19)24-23(25(31)17-8-11-22(34-3)15(2)12-17)26(32)27(33)30(24)18-9-10-20(28)21(29)14-18/h5-14,24,31H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 479.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108675862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).