2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate

C20H19BrN2O5S — CID 4786068

IUPAC2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
SMILESCC1(CSc2ccccc2C(=O)OCCOc2cccc(Br)c2)NC(=O)NC1=O
InChIInChI=1S/C20H19BrN2O5S/c1-20(18(25)22-19(26)23-20)12-29-16-8-3-2-7-15(16)17(24)28-10-9-27-14-6-4-5-13(21)11-14/h2-8,11H,9-10,12H2,1H3,(H2,22,23,25,26)
InChIKeyXRDWXMPYUIITJY-UHFFFAOYSA-N
MW479.35 g/mol
LogP3.38
Rot. Bonds8

About 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate

2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate (PubChem CID 4786068) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
PubChem CID4786068
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC Name2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
SMILESCC1(CSc2ccccc2C(=O)OCCOc2cccc(Br)c2)NC(=O)NC1=O
InChIInChI=1S/C20H19BrN2O5S/c1-20(18(25)22-19(26)23-20)12-29-16-8-3-2-7-15(16)17(24)28-10-9-27-14-6-4-5-13(21)11-14/h2-8,11H,9-10,12H2,1H3,(H2,22,23,25,26)
InChIKeyXRDWXMPYUIITJY-UHFFFAOYSA-N
XLogP3.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
N-[(4-methoxyphenyl)methyl]-2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzamide
CID 9400622
2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate
CID 24530365
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
CID 55315242
2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596880
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3966735
N-methyl-2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 25483472
2-(3-bromophenoxy)ethyl 2-amino-6-methylbenzoate
CID 63450116
2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
CID 55323496
2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16577213

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate (CID 4786068) is 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate is CC1(CSc2ccccc2C(=O)OCCOc2cccc(Br)c2)NC(=O)NC1=O.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate?
The InChIKey is XRDWXMPYUIITJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-20(18(25)22-19(26)23-20)12-29-16-8-3-2-7-15(16)17(24)28-10-9-27-14-6-4-5-13(21)11-14/h2-8,11H,9-10,12H2,1H3,(H2,22,23,25,26).
What are the key properties of 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate?
2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate has a molecular weight of 479.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 4786068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).