ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate

C38H48Br2N4O8 — CID 11578752

IUPACethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCCOC(=O)CCC1C(=O)N(CCCCCCCCN2C(=O)C(CCC(=O)OCC)N(Cc3ccccc3Br)C2=O)C(=O)N1Cc1ccccc1Br
InChIInChI=1S/C38H48Br2N4O8/c1-3-51-33(45)21-19-31-35(47)41(37(49)43(31)25-27-15-9-11-17-29(27)39)23-13-7-5-6-8-14-24-42-36(48)32(20-22-34(46)52-4-2)44(38(42)50)26-28-16-10-12-18-30(28)40/h9-12,15-18,31-32H,3-8,13-14,19-26H2,1-2H3
InChIKeyZQJYTZDFSPRMIX-UHFFFAOYSA-N
MW848.63 g/mol
LogP7.20
Rot. Bonds21

About ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate

ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 11578752) has the molecular formula C38H48Br2N4O8 and a molecular weight of 848.63 g/mol. Its IUPAC name is ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate
PubChem CID11578752
Molecular FormulaC38H48Br2N4O8
Molecular Weight848.63 g/mol
Exact Mass846.18
IUPAC Nameethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCCOC(=O)CCC1C(=O)N(CCCCCCCCN2C(=O)C(CCC(=O)OCC)N(Cc3ccccc3Br)C2=O)C(=O)N1Cc1ccccc1Br
InChIInChI=1S/C38H48Br2N4O8/c1-3-51-33(45)21-19-31-35(47)41(37(49)43(31)25-27-15-9-11-17-29(27)39)23-13-7-5-6-8-14-24-42-36(48)32(20-22-34(46)52-4-2)44(38(42)50)26-28-16-10-12-18-30(28)40/h9-12,15-18,31-32H,3-8,13-14,19-26H2,1-2H3
InChIKeyZQJYTZDFSPRMIX-UHFFFAOYSA-N
XLogP7.20
TPSA133.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.63
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate with MolForge

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Related Compounds

ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 11642629
prop-2-enyl 3-[3-methyl-1-[6-[3-methyl-2,5-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)imidazolidin-1-yl]hexyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 24777262
ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate
CID 108898028
ethyl 3-[1-[4-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]butyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 11712165
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 134107579
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate (CID 11578752) is ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate is CCOC(=O)CCC1C(=O)N(CCCCCCCCN2C(=O)C(CCC(=O)OCC)N(Cc3ccccc3Br)C2=O)C(=O)N1Cc1ccccc1Br.
What is the InChIKey of ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate?
The InChIKey is ZQJYTZDFSPRMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48Br2N4O8/c1-3-51-33(45)21-19-31-35(47)41(37(49)43(31)25-27-15-9-11-17-29(27)39)23-13-7-5-6-8-14-24-42-36(48)32(20-22-34(46)52-4-2)44(38(42)50)26-28-16-10-12-18-30(28)40/h9-12,15-18,31-32H,3-8,13-14,19-26H2,1-2H3.
What are the key properties of ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate?
ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 848.63 g/mol, XLogP of 7.20, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 11578752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).