2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate

C15H20BrIO5 — CID 11705792

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate
SMILESCOCCOCCOCCOC(=O)c1cc(Br)c(C)c(I)c1
InChIInChI=1S/C15H20BrIO5/c1-11-13(16)9-12(10-14(11)17)15(18)22-8-7-21-6-5-20-4-3-19-2/h9-10H,3-8H2,1-2H3
InChIKeyLPYMIFYQOINMAB-UHFFFAOYSA-N
MW487.13 g/mol
LogP3.20
Rot. Bonds10

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate (PubChem CID 11705792) has the molecular formula C15H20BrIO5 and a molecular weight of 487.13 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate
PubChem CID11705792
Molecular FormulaC15H20BrIO5
Molecular Weight487.13 g/mol
Exact Mass485.95
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate
SMILESCOCCOCCOCCOC(=O)c1cc(Br)c(C)c(I)c1
InChIInChI=1S/C15H20BrIO5/c1-11-13(16)9-12(10-14(11)17)15(18)22-8-7-21-6-5-20-4-3-19-2/h9-10H,3-8H2,1-2H3
InChIKeyLPYMIFYQOINMAB-UHFFFAOYSA-N
XLogP3.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.13
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
CID 81480042
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate
CID 101145342
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
CID 103403309
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate (CID 11705792) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate is COCCOCCOCCOC(=O)c1cc(Br)c(C)c(I)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate?
The InChIKey is LPYMIFYQOINMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrIO5/c1-11-13(16)9-12(10-14(11)17)15(18)22-8-7-21-6-5-20-4-3-19-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate has a molecular weight of 487.13 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate is sourced from PubChem (CID 11705792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).