methyl 4-[4-(8-bromooctoxy)phenyl]benzoate

C22H27BrO3 — CID 21182253

IUPACmethyl 4-[4-(8-bromooctoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCCCCCCCCBr)cc2)cc1
InChIInChI=1S/C22H27BrO3/c1-25-22(24)20-10-8-18(9-11-20)19-12-14-21(15-13-19)26-17-7-5-3-2-4-6-16-23/h8-15H,2-7,16-17H2,1H3
InChIKeyZOBQOLMFGUPNTI-UHFFFAOYSA-N
MW419.36 g/mol
LogP6.25
Rot. Bonds11

About methyl 4-[4-(8-bromooctoxy)phenyl]benzoate

methyl 4-[4-(8-bromooctoxy)phenyl]benzoate (PubChem CID 21182253) has the molecular formula C22H27BrO3 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl 4-[4-(8-bromooctoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(8-bromooctoxy)phenyl]benzoate
PubChem CID21182253
Molecular FormulaC22H27BrO3
Molecular Weight419.36 g/mol
Exact Mass418.11
IUPAC Namemethyl 4-[4-(8-bromooctoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCCCCCCCCBr)cc2)cc1
InChIInChI=1S/C22H27BrO3/c1-25-22(24)20-10-8-18(9-11-20)19-12-14-21(15-13-19)26-17-7-5-3-2-4-6-16-23/h8-15H,2-7,16-17H2,1H3
InChIKeyZOBQOLMFGUPNTI-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 58785395
1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
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11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
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11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(8-bromooctoxy)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(8-bromooctoxy)phenyl]benzoate (CID 21182253) is methyl 4-[4-(8-bromooctoxy)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(8-bromooctoxy)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(8-bromooctoxy)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(OCCCCCCCCBr)cc2)cc1.
What is the InChIKey of methyl 4-[4-(8-bromooctoxy)phenyl]benzoate?
The InChIKey is ZOBQOLMFGUPNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrO3/c1-25-22(24)20-10-8-18(9-11-20)19-12-14-21(15-13-19)26-17-7-5-3-2-4-6-16-23/h8-15H,2-7,16-17H2,1H3.
What are the key properties of methyl 4-[4-(8-bromooctoxy)phenyl]benzoate?
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate has a molecular weight of 419.36 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(8-bromooctoxy)phenyl]benzoate is sourced from PubChem (CID 21182253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).