[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate

C25H23BrO6 — CID 17143186

IUPAC[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCc3ccccc3)cc2)cc1Br
InChIInChI=1S/C25H23BrO6/c1-29-15-16-30-23-12-9-20(17-22(23)26)25(28)32-21-10-7-19(8-11-21)24(27)31-14-13-18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3
InChIKeyQOOIMFFKLJRFHV-UHFFFAOYSA-N
MW499.36 g/mol
LogP5.09
Rot. Bonds10

About [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate

[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate (PubChem CID 17143186) has the molecular formula C25H23BrO6 and a molecular weight of 499.36 g/mol. Its IUPAC name is [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
PubChem CID17143186
Molecular FormulaC25H23BrO6
Molecular Weight499.36 g/mol
Exact Mass498.07
IUPAC Name[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCc3ccccc3)cc2)cc1Br
InChIInChI=1S/C25H23BrO6/c1-29-15-16-30-23-12-9-20(17-22(23)26)25(28)32-21-10-7-19(8-11-21)24(27)31-14-13-18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3
InChIKeyQOOIMFFKLJRFHV-UHFFFAOYSA-N
XLogP5.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17200288
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate
CID 17143087
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate?
The IUPAC name of [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate (CID 17143186) is [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate.
What is the SMILES notation for [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate?
The canonical SMILES for [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate is COCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCc3ccccc3)cc2)cc1Br.
What is the InChIKey of [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate?
The InChIKey is QOOIMFFKLJRFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrO6/c1-29-15-16-30-23-12-9-20(17-22(23)26)25(28)32-21-10-7-19(8-11-21)24(27)31-14-13-18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3.
What are the key properties of [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate?
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate has a molecular weight of 499.36 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 17143186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).