methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

C21H33BrO9 — CID 170966297

IUPACmethyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCOCCOCCOCCOCCOCCOCCOc1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C21H33BrO9/c1-24-5-6-26-7-8-27-9-10-28-11-12-29-13-14-30-15-16-31-20-17-18(21(23)25-2)3-4-19(20)22/h3-4,17H,5-16H2,1-2H3
InChIKeySPAMNFQCGLQGIB-UHFFFAOYSA-N
MW509.39 g/mol
LogP2.34
Rot. Bonds20

About methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 170966297) has the molecular formula C21H33BrO9 and a molecular weight of 509.39 g/mol. Its IUPAC name is methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
PubChem CID170966297
Molecular FormulaC21H33BrO9
Molecular Weight509.39 g/mol
Exact Mass508.13
IUPAC Namemethyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCOCCOCCOCCOCCOCCOCCOc1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C21H33BrO9/c1-24-5-6-26-7-8-27-9-10-28-11-12-29-13-14-30-15-16-31-20-17-18(21(23)25-2)3-4-19(20)22/h3-4,17H,5-16H2,1-2H3
InChIKeySPAMNFQCGLQGIB-UHFFFAOYSA-N
XLogP2.34
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(3-hydroxyprop-1-ynyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 174206890
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate
CID 11347717
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate
CID 143575691
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 170966297) is methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is COCCOCCOCCOCCOCCOCCOc1cc(C(=O)OC)ccc1Br.
What is the InChIKey of methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is SPAMNFQCGLQGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrO9/c1-24-5-6-26-7-8-27-9-10-28-11-12-29-13-14-30-15-16-31-20-17-18(21(23)25-2)3-4-19(20)22/h3-4,17H,5-16H2,1-2H3.
What are the key properties of methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 509.39 g/mol, XLogP of 2.34, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 170966297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).