[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate

C27H27BrO6 — CID 17151533

IUPAC[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)Oc2ccc(C(=O)OCCOc3ccccc3)cc2)cc1Br
InChIInChI=1S/C27H27BrO6/c1-19(2)14-15-32-25-13-10-21(18-24(25)28)27(30)34-23-11-8-20(9-12-23)26(29)33-17-16-31-22-6-4-3-5-7-22/h3-13,18-19H,14-17H2,1-2H3
InChIKeyOQVWOISEWGHDDM-UHFFFAOYSA-N
MW527.41 g/mol
LogP6.33
Rot. Bonds11

About [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate

[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate (PubChem CID 17151533) has the molecular formula C27H27BrO6 and a molecular weight of 527.41 g/mol. Its IUPAC name is [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
PubChem CID17151533
Molecular FormulaC27H27BrO6
Molecular Weight527.41 g/mol
Exact Mass526.10
IUPAC Name[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)Oc2ccc(C(=O)OCCOc3ccccc3)cc2)cc1Br
InChIInChI=1S/C27H27BrO6/c1-19(2)14-15-32-25-13-10-21(18-24(25)28)27(30)34-23-11-8-20(9-12-23)26(29)33-17-16-31-22-6-4-3-5-7-22/h3-13,18-19H,14-17H2,1-2H3
InChIKeyOQVWOISEWGHDDM-UHFFFAOYSA-N
XLogP6.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 56.33
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

(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
CID 23012974
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
3-bromo-4-(3-methylbutoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130966
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate?
The IUPAC name of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate (CID 17151533) is [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate is CC(C)CCOc1ccc(C(=O)Oc2ccc(C(=O)OCCOc3ccccc3)cc2)cc1Br.
What is the InChIKey of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate?
The InChIKey is OQVWOISEWGHDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrO6/c1-19(2)14-15-32-25-13-10-21(18-24(25)28)27(30)34-23-11-8-20(9-12-23)26(29)33-17-16-31-22-6-4-3-5-7-22/h3-13,18-19H,14-17H2,1-2H3.
What are the key properties of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate?
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate has a molecular weight of 527.41 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 17151533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).