(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C21H22BrNO5 — CID 108653117

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccco2)ccc1Br
InChIInChI=1S/C21H22BrNO5/c1-12(2)27-10-8-23-18(16-5-4-9-28-16)17(20(25)21(23)26)19(24)14-6-7-15(22)13(3)11-14/h4-7,9,11-12,18,24H,8,10H2,1-3H3/b19-17-
InChIKeyBFBABAHYAREQTN-ZPHPHTNESA-N
MW448.31 g/mol
LogP4.20
Rot. Bonds6

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108653117) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108653117
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccco2)ccc1Br
InChIInChI=1S/C21H22BrNO5/c1-12(2)27-10-8-23-18(16-5-4-9-28-16)17(20(25)21(23)26)19(24)14-6-7-15(22)13(3)11-14/h4-7,9,11-12,18,24H,8,10H2,1-3H3/b19-17-
InChIKeyBFBABAHYAREQTN-ZPHPHTNESA-N
XLogP4.20
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.20
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

(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108653179
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108650514
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108641951
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656446
5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 74081532
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594719
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108656973
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108648743
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108655552
(4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108653150
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108653137
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652923

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108653117) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccco2)ccc1Br.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is BFBABAHYAREQTN-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-12(2)27-10-8-23-18(16-5-4-9-28-16)17(20(25)21(23)26)19(24)14-6-7-15(22)13(3)11-14/h4-7,9,11-12,18,24H,8,10H2,1-3H3/b19-17-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 448.31 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108653117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).