4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C25H26BrNO7 — CID 4635531

IUPAC4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C25H26BrNO7/c1-31-18-11-15(12-19(32-2)24(18)33-3)21-20(22(28)14-6-8-16(26)9-7-14)23(29)25(30)27(21)13-17-5-4-10-34-17/h6-9,11-12,17,21,28H,4-5,10,13H2,1-3H3
InChIKeyDQUADKPRDWBLKV-UHFFFAOYSA-N
MW532.39 g/mol
LogP4.08
Rot. Bonds7

About 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4635531) has the molecular formula C25H26BrNO7 and a molecular weight of 532.39 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID4635531
Molecular FormulaC25H26BrNO7
Molecular Weight532.39 g/mol
Exact Mass531.09
IUPAC Name4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C25H26BrNO7/c1-31-18-11-15(12-19(32-2)24(18)33-3)21-20(22(28)14-6-8-16(26)9-7-14)23(29)25(30)27(21)13-17-5-4-10-34-17/h6-9,11-12,17,21,28H,4-5,10,13H2,1-3H3
InChIKeyDQUADKPRDWBLKV-UHFFFAOYSA-N
XLogP4.08
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 54.08
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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6028951
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98377991
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3296443
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate
CID 27302404
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1037980
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303610
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98374117
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080378
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6121051

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 4635531) is 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CC2CCCO2)cc(OC)c1OC.
What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DQUADKPRDWBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO7/c1-31-18-11-15(12-19(32-2)24(18)33-3)21-20(22(28)14-6-8-16(26)9-7-14)23(29)25(30)27(21)13-17-5-4-10-34-17/h6-9,11-12,17,21,28H,4-5,10,13H2,1-3H3.
What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 532.39 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4635531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).