methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate

C22H19BrO4 — CID 139491181

IUPACmethyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate
SMILESCCOc1ccc(-c2cccc(Oc3ccc(Br)cc3C(=O)OC)c2)cc1
InChIInChI=1S/C22H19BrO4/c1-3-26-18-10-7-15(8-11-18)16-5-4-6-19(13-16)27-21-12-9-17(23)14-20(21)22(24)25-2/h4-14H,3H2,1-2H3
InChIKeyCPXCVIMRYWVOAX-UHFFFAOYSA-N
MW427.29 g/mol
LogP6.09
Rot. Bonds6

About methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate

methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate (PubChem CID 139491181) has the molecular formula C22H19BrO4 and a molecular weight of 427.29 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate
PubChem CID139491181
Molecular FormulaC22H19BrO4
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Namemethyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate
SMILESCCOc1ccc(-c2cccc(Oc3ccc(Br)cc3C(=O)OC)c2)cc1
InChIInChI=1S/C22H19BrO4/c1-3-26-18-10-7-15(8-11-18)16-5-4-6-19(13-16)27-21-12-9-17(23)14-20(21)22(24)25-2/h4-14H,3H2,1-2H3
InChIKeyCPXCVIMRYWVOAX-UHFFFAOYSA-N
XLogP6.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate
CID 164969809
4-bromo-2-(3-ethoxyphenoxy)benzoic acid
CID 62335777
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
(5-bromo-2-methoxyphenyl)-(4-ethoxyphenyl)methanone
CID 43339931
methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 55353268
5-bromo-2-(4-ethoxyphenoxy)benzenecarboximidamide
CID 114893227
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate
CID 89354017
methyl 3-[(5-bromo-2-ethoxybenzoyl)amino]-2-methylbenzoate
CID 17341933
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
methyl 2-[(5-bromo-2-pyridinyl)oxy]-4-ethoxybenzoate
CID 168964124
5-amino-2-(3-ethoxyphenoxy)benzoic acid
CID 62338276

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate?
The IUPAC name of methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate (CID 139491181) is methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate?
The canonical SMILES for methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate is CCOc1ccc(-c2cccc(Oc3ccc(Br)cc3C(=O)OC)c2)cc1.
What is the InChIKey of methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate?
The InChIKey is CPXCVIMRYWVOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO4/c1-3-26-18-10-7-15(8-11-18)16-5-4-6-19(13-16)27-21-12-9-17(23)14-20(21)22(24)25-2/h4-14H,3H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate?
methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate has a molecular weight of 427.29 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate is sourced from PubChem (CID 139491181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).