2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate

C21H17BrO4 — CID 2414639

IUPAC2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate
SMILESO=C(OCCOc1ccc(Br)cc1)c1cccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C21H17BrO4/c22-18-6-10-20(11-7-18)25-12-13-26-21(24)17-3-1-2-16(14-17)15-4-8-19(23)9-5-15/h1-11,14,23H,12-13H2
InChIKeyNIIVHMXEOXMXCJ-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.06
Rot. Bonds6

About 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate

2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate (PubChem CID 2414639) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate
PubChem CID2414639
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate
SMILESO=C(OCCOc1ccc(Br)cc1)c1cccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C21H17BrO4/c22-18-6-10-20(11-7-18)25-12-13-26-21(24)17-3-1-2-16(14-17)15-4-8-19(23)9-5-15/h1-11,14,23H,12-13H2
InChIKeyNIIVHMXEOXMXCJ-UHFFFAOYSA-N
XLogP5.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)ethyl 3-aminobenzoate
CID 60665379
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17161902
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate
CID 134446759
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 3511092
2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
CID 55324989
(3-bromophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7209518
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate (CID 2414639) is 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate is O=C(OCCOc1ccc(Br)cc1)c1cccc(-c2ccc(O)cc2)c1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate?
The InChIKey is NIIVHMXEOXMXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c22-18-6-10-20(11-7-18)25-12-13-26-21(24)17-3-1-2-16(14-17)15-4-8-19(23)9-5-15/h1-11,14,23H,12-13H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate?
2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate has a molecular weight of 413.27 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 2414639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).