(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C25H21F2NO6S — CID 146024449

IUPAC(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccc(F)c(F)c3)C(=O)C(=O)N2Cc2cccs2)cc(OC)c1OC
InChIInChI=1S/C25H21F2NO6S/c1-32-18-10-14(11-19(33-2)24(18)34-3)21-20(22(29)13-6-7-16(26)17(27)9-13)23(30)25(31)28(21)12-15-5-4-8-35-15/h4-11,21,29H,12H2,1-3H3/b22-20+
InChIKeyADPQWRNLRMNVPW-LSDHQDQOSA-N
MW501.51 g/mol
LogP4.67
Rot. Bonds7

About (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 146024449) has the molecular formula C25H21F2NO6S and a molecular weight of 501.51 g/mol. Its IUPAC name is (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID146024449
Molecular FormulaC25H21F2NO6S
Molecular Weight501.51 g/mol
Exact Mass501.11
IUPAC Name(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccc(F)c(F)c3)C(=O)C(=O)N2Cc2cccs2)cc(OC)c1OC
InChIInChI=1S/C25H21F2NO6S/c1-32-18-10-14(11-19(33-2)24(18)34-3)21-20(22(29)13-6-7-16(26)17(27)9-13)23(30)25(31)28(21)12-15-5-4-8-35-15/h4-11,21,29H,12H2,1-3H3/b22-20+
InChIKeyADPQWRNLRMNVPW-LSDHQDQOSA-N
XLogP4.67
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.67
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)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701759
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701765
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023803
(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701738
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023712
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599823
(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599835
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641831
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108632065
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644353
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023657
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575350

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 146024449) is (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc(F)c(F)c3)C(=O)C(=O)N2Cc2cccs2)cc(OC)c1OC.
What is the InChIKey of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ADPQWRNLRMNVPW-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H21F2NO6S/c1-32-18-10-14(11-19(33-2)24(18)34-3)21-20(22(29)13-6-7-16(26)17(27)9-13)23(30)25(31)28(21)12-15-5-4-8-35-15/h4-11,21,29H,12H2,1-3H3/b22-20+.
What are the key properties of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146024449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).