potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate

C52H58BrKN2O8 — CID 160654810

IUPACpotassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESCCC(C)(C)CC(C)c1ccc(CBr)cc1.CCC(C)(C)CC(C)c1ccc(COC(=O)c2ccc(N3C(=O)C=CC3=O)cc2)cc1.O=C([O-])c1ccc(N2C(=O)C=CC2=O)cc1.[K+]
InChIInChI=1S/C26H29NO4.C15H23Br.C11H7NO4.K/c1-5-26(3,4)16-18(2)20-8-6-19(7-9-20)17-31-25(30)21-10-12-22(13-11-21)27-23(28)14-15-24(27)29;1-5-15(3,4)10-12(2)14-8-6-13(11-16)7-9-14;13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;/h6-15,18H,5,16-17H2,1-4H3;6-9,12H,5,10-11H2,1-4H3;1-6H,(H,15,16);/q;;;+1/p-1
InChIKeyBIEDTBOYASUDKQ-UHFFFAOYSA-M
MW958.04 g/mol
LogP7.40
Rot. Bonds15

About potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate

potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 160654810) has the molecular formula C52H58BrKN2O8 and a molecular weight of 958.04 g/mol. Its IUPAC name is potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Namepotassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID160654810
Molecular FormulaC52H58BrKN2O8
Molecular Weight958.04 g/mol
Exact Mass956.30
IUPAC Namepotassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESCCC(C)(C)CC(C)c1ccc(CBr)cc1.CCC(C)(C)CC(C)c1ccc(COC(=O)c2ccc(N3C(=O)C=CC3=O)cc2)cc1.O=C([O-])c1ccc(N2C(=O)C=CC2=O)cc1.[K+]
InChIInChI=1S/C26H29NO4.C15H23Br.C11H7NO4.K/c1-5-26(3,4)16-18(2)20-8-6-19(7-9-20)17-31-25(30)21-10-12-22(13-11-21)27-23(28)14-15-24(27)29;1-5-15(3,4)10-12(2)14-8-6-13(11-16)7-9-14;13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;/h6-15,18H,5,16-17H2,1-4H3;6-9,12H,5,10-11H2,1-4H3;1-6H,(H,15,16);/q;;;+1/p-1
InChIKeyBIEDTBOYASUDKQ-UHFFFAOYSA-M
XLogP7.40
TPSA141.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.04
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-methylpentan-2-yl]phenyl]pyrrole-2,5-dione
CID 70559199
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597
potassium 4-(bromomethyl)benzoate
CID 102001978
1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione
CID 171860969
sodium 4-(bromomethyl)benzoate
CID 23662147
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
4-[(2-bromoacetyl)oxymethyl]benzoate
CID 154609513
(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98105230
(4-bromophenyl)methyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298064
(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
CID 90875258

Frequently Asked Questions

What is the IUPAC name of potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate (CID 160654810) is potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate is CCC(C)(C)CC(C)c1ccc(CBr)cc1.CCC(C)(C)CC(C)c1ccc(COC(=O)c2ccc(N3C(=O)C=CC3=O)cc2)cc1.O=C([O-])c1ccc(N2C(=O)C=CC2=O)cc1.[K+].
What is the InChIKey of potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is BIEDTBOYASUDKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29NO4.C15H23Br.C11H7NO4.K/c1-5-26(3,4)16-18(2)20-8-6-19(7-9-20)17-31-25(30)21-10-12-22(13-11-21)27-23(28)14-15-24(27)29;1-5-15(3,4)10-12(2)14-8-6-13(11-16)7-9-14;13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;/h6-15,18H,5,16-17H2,1-4H3;6-9,12H,5,10-11H2,1-4H3;1-6H,(H,15,16);/q;;;+1/p-1.
What are the key properties of potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate?
potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 958.04 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-(bromomethyl)-4-(4,4-dimethylhexan-2-yl)benzene;[4-(4,4-dimethylhexan-2-yl)phenyl]methyl 4-(2,5-dioxopyrrol-1-yl)benzoate;4-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 160654810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).