4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate

C17H15BrO5 — CID 55308187

IUPAC4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO5/c1-21-16(19)12-2-4-13(5-3-12)17(20)23-11-10-22-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3
InChIKeyUMOOUYQNDKCTPG-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.47
Rot. Bonds6

About 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 55308187) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID55308187
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO5/c1-21-16(19)12-2-4-13(5-3-12)17(20)23-11-10-22-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3
InChIKeyUMOOUYQNDKCTPG-UHFFFAOYSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(2-propanoyloxyethoxy)benzoate
CID 59386419
2-(4-bromophenoxy)ethyl 6-methoxypyridine-3-carboxylate
CID 55443983
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
2-(4-bromophenoxy)ethyl 3-aminobenzoate
CID 60665379
2-(4-methoxyphenoxy)ethyl 4-acetamidobenzoate
CID 7654087
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308189
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 55308187) is 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is UMOOUYQNDKCTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-21-16(19)12-2-4-13(5-3-12)17(20)23-11-10-22-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 379.21 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 55308187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).