ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate

C23H21BrO4 — CID 101238152

IUPACethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate
SMILESCCOC(=O)c1cc(COc2cccc(C)c2)cc(Oc2cccc(Br)c2)c1
InChIInChI=1S/C23H21BrO4/c1-3-26-23(25)18-11-17(15-27-20-8-4-6-16(2)10-20)12-22(13-18)28-21-9-5-7-19(24)14-21/h4-14H,3,15H2,1-2H3
InChIKeyGYPKNOZMKUKGMG-UHFFFAOYSA-N
MW441.32 g/mol
LogP6.31
Rot. Bonds7

About ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate

ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate (PubChem CID 101238152) has the molecular formula C23H21BrO4 and a molecular weight of 441.32 g/mol. Its IUPAC name is ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate
PubChem CID101238152
Molecular FormulaC23H21BrO4
Molecular Weight441.32 g/mol
Exact Mass440.06
IUPAC Nameethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate
SMILESCCOC(=O)c1cc(COc2cccc(C)c2)cc(Oc2cccc(Br)c2)c1
InChIInChI=1S/C23H21BrO4/c1-3-26-23(25)18-11-17(15-27-20-8-4-6-16(2)10-20)12-22(13-18)28-21-9-5-7-19(24)14-21/h4-14H,3,15H2,1-2H3
InChIKeyGYPKNOZMKUKGMG-UHFFFAOYSA-N
XLogP6.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-bromophenoxy)pyridine-4-carboxylate
CID 169336832
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 113369782
[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263587

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate?
The IUPAC name of ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate (CID 101238152) is ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate.
What is the SMILES notation for ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate?
The canonical SMILES for ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate is CCOC(=O)c1cc(COc2cccc(C)c2)cc(Oc2cccc(Br)c2)c1.
What is the InChIKey of ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate?
The InChIKey is GYPKNOZMKUKGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO4/c1-3-26-23(25)18-11-17(15-27-20-8-4-6-16(2)10-20)12-22(13-18)28-21-9-5-7-19(24)14-21/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate?
ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate has a molecular weight of 441.32 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenoxy)-5-[(3-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 101238152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).