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

C23H18BrNO4 — CID 108655552

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccco2)ccc1Br
InChIInChI=1S/C23H18BrNO4/c1-13-6-3-4-7-17(13)25-20(18-8-5-11-29-18)19(22(27)23(25)28)21(26)15-9-10-16(24)14(2)12-15/h3-12,20,26H,1-2H3/b21-19-
InChIKeyDLQULORMLPEVBM-VZCXRCSSSA-N
MW452.30 g/mol
LogP5.29
Rot. Bonds3

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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108655552) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108655552
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccco2)ccc1Br
InChIInChI=1S/C23H18BrNO4/c1-13-6-3-4-7-17(13)25-20(18-8-5-11-29-18)19(22(27)23(25)28)21(26)15-9-10-16(24)14(2)12-15/h3-12,20,26H,1-2H3/b21-19-
InChIKeyDLQULORMLPEVBM-VZCXRCSSSA-N
XLogP5.29
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108654566
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645042
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654451
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108655594
(4Z)-1-(4-chloro-2-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655242
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108653117
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654426
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654321
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655135
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108644788
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654126
(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654078

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108655552) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccco2)ccc1Br.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is DLQULORMLPEVBM-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-13-6-3-4-7-17(13)25-20(18-8-5-11-29-18)19(22(27)23(25)28)21(26)15-9-10-16(24)14(2)12-15/h3-12,20,26H,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.30 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108655552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).