methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate

C28H31BrO5 — CID 142063876

IUPACmethyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate
SMILESCCCc1c(OCCCOc2ccc(Br)cc2CC)cccc1Oc1ccccc1C(=O)OC
InChIInChI=1S/C28H31BrO5/c1-4-10-22-25(33-18-9-17-32-24-16-15-21(29)19-20(24)5-2)13-8-14-26(22)34-27-12-7-6-11-23(27)28(30)31-3/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3
InChIKeyBPMZILARXUNEFS-UHFFFAOYSA-N
MW527.46 g/mol
LogP7.39
Rot. Bonds12

About methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate

methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate (PubChem CID 142063876) has the molecular formula C28H31BrO5 and a molecular weight of 527.46 g/mol. Its IUPAC name is methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate
PubChem CID142063876
Molecular FormulaC28H31BrO5
Molecular Weight527.46 g/mol
Exact Mass526.14
IUPAC Namemethyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate
SMILESCCCc1c(OCCCOc2ccc(Br)cc2CC)cccc1Oc1ccccc1C(=O)OC
InChIInChI=1S/C28H31BrO5/c1-4-10-22-25(33-18-9-17-32-24-16-15-21(29)19-20(24)5-2)13-8-14-26(22)34-27-12-7-6-11-23(27)28(30)31-3/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3
InChIKeyBPMZILARXUNEFS-UHFFFAOYSA-N
XLogP7.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 57.39
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 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate
CID 142063981
methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
CID 10579225
tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol
CID 142063902
methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 159355353
methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 159291327
[(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium
CID 142063778
methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate
CID 72652469
methyl 2-(4-bromo-2-fluorophenoxy)benzoate
CID 90285144
methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate
CID 10721539
2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 142063872
methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 158646471
methyl 2-[(3-hydroxy-2-propylphenoxy)methyl]benzoate
CID 54149611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate?
The IUPAC name of methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate (CID 142063876) is methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate.
What is the SMILES notation for methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate?
The canonical SMILES for methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate is CCCc1c(OCCCOc2ccc(Br)cc2CC)cccc1Oc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate?
The InChIKey is BPMZILARXUNEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrO5/c1-4-10-22-25(33-18-9-17-32-24-16-15-21(29)19-20(24)5-2)13-8-14-26(22)34-27-12-7-6-11-23(27)28(30)31-3/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3.
What are the key properties of methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate?
methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate has a molecular weight of 527.46 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate is sourced from PubChem (CID 142063876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).