(4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C21H20BrNO5 — CID 46949365

IUPAC(4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOC(CN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(Br)c1)OC
InChIInChI=1S/C21H20BrNO5/c1-27-16(28-2)12-23-18(14-9-6-10-15(22)11-14)17(20(25)21(23)26)19(24)13-7-4-3-5-8-13/h3-11,16,18,24H,12H2,1-2H3/b19-17-
InChIKeyGCGWOBZMGRXTQE-ZPHPHTNESA-N
MW446.30 g/mol
LogP3.49
Rot. Bonds6

About (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 46949365) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID46949365
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name(4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOC(CN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(Br)c1)OC
InChIInChI=1S/C21H20BrNO5/c1-27-16(28-2)12-23-18(14-9-6-10-15(22)11-14)17(20(25)21(23)26)19(24)13-7-4-3-5-8-13/h3-11,16,18,24H,12H2,1-2H3/b19-17-
InChIKeyGCGWOBZMGRXTQE-ZPHPHTNESA-N
XLogP3.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.49
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(2,2-dimethoxyethyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1092527
1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3389486
(4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5364167
(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione
CID 98376483
(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 988198
5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336480
(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169422
(5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 95166837
(5R)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1312264
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
(4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 46949369
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 5497786

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 46949365) is (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is COC(CN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(Br)c1)OC.
What is the InChIKey of (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is GCGWOBZMGRXTQE-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-27-16(28-2)12-23-18(14-9-6-10-15(22)11-14)17(20(25)21(23)26)19(24)13-7-4-3-5-8-13/h3-11,16,18,24H,12H2,1-2H3/b19-17-.
What are the key properties of (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 446.30 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 46949365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).