(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C27H23BrFNO7 — CID 108702038

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C27H23BrFNO7/c1-34-19-10-5-14(11-18(19)28)24(31)22-23(15-12-20(35-2)26(37-4)21(13-15)36-3)30(27(33)25(22)32)17-8-6-16(29)7-9-17/h5-13,23,31H,1-4H3/b24-22+
InChIKeyMKMJZWUZGJRKKL-ZNTNEXAZSA-N
MW572.38 g/mol
LogP5.25
Rot. Bonds7

About (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702038) has the molecular formula C27H23BrFNO7 and a molecular weight of 572.38 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108702038
Molecular FormulaC27H23BrFNO7
Molecular Weight572.38 g/mol
Exact Mass571.06
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C27H23BrFNO7/c1-34-19-10-5-14(11-18(19)28)24(31)22-23(15-12-20(35-2)26(37-4)21(13-15)36-3)30(27(33)25(22)32)17-8-6-16(29)7-9-17/h5-13,23,31H,1-4H3/b24-22+
InChIKeyMKMJZWUZGJRKKL-ZNTNEXAZSA-N
XLogP5.25
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.38
LogP ≤ 55.25
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

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632485
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701989
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679173
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701969
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679428
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638130
(4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701998
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665375
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639773
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702250
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575522
[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687759

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702038) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2cc(OC)c(OC)c(OC)c2)cc1Br.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MKMJZWUZGJRKKL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23BrFNO7/c1-34-19-10-5-14(11-18(19)28)24(31)22-23(15-12-20(35-2)26(37-4)21(13-15)36-3)30(27(33)25(22)32)17-8-6-16(29)7-9-17/h5-13,23,31H,1-4H3/b24-22+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 572.38 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).