methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate

C24H27BrN2O4 — CID 56934962

IUPACmethyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N(CCCCCCBr)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C24H27BrN2O4/c1-31-21(28)18-26-22(29)24(19-12-6-4-7-13-19,20-14-8-5-9-15-20)27(23(26)30)17-11-3-2-10-16-25/h4-9,12-15H,2-3,10-11,16-18H2,1H3
InChIKeyALZMPTOTEXXNMF-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.32
Rot. Bonds10

About methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate

methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate (PubChem CID 56934962) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate
PubChem CID56934962
Molecular FormulaC24H27BrN2O4
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Namemethyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N(CCCCCCBr)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C24H27BrN2O4/c1-31-21(28)18-26-22(29)24(19-12-6-4-7-13-19,20-14-8-5-9-15-20)27(23(26)30)17-11-3-2-10-16-25/h4-9,12-15H,2-3,10-11,16-18H2,1H3
InChIKeyALZMPTOTEXXNMF-UHFFFAOYSA-N
XLogP4.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate (CID 56934962) is methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)N(CCCCCCBr)C(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate?
The InChIKey is ALZMPTOTEXXNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-31-21(28)18-26-22(29)24(19-12-6-4-7-13-19,20-14-8-5-9-15-20)27(23(26)30)17-11-3-2-10-16-25/h4-9,12-15H,2-3,10-11,16-18H2,1H3.
What are the key properties of methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate?
methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate has a molecular weight of 487.39 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate is sourced from PubChem (CID 56934962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).