(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate

C25H25BrO4 — CID 17187830

IUPAC(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccc(OCCOc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C25H25BrO4/c1-3-18(2)20-11-14-24(23(26)17-20)30-25(27)19-9-12-22(13-10-19)29-16-15-28-21-7-5-4-6-8-21/h4-14,17-18H,3,15-16H2,1-2H3
InChIKeyHBTKYLIFKQIVDW-UHFFFAOYSA-N
MW469.38 g/mol
LogP6.64
Rot. Bonds9

About (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate

(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate (PubChem CID 17187830) has the molecular formula C25H25BrO4 and a molecular weight of 469.38 g/mol. Its IUPAC name is (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
PubChem CID17187830
Molecular FormulaC25H25BrO4
Molecular Weight469.38 g/mol
Exact Mass468.09
IUPAC Name(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccc(OCCOc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C25H25BrO4/c1-3-18(2)20-11-14-24(23(26)17-20)30-25(27)19-9-12-22(13-10-19)29-16-15-28-21-7-5-4-6-8-21/h4-14,17-18H,3,15-16H2,1-2H3
InChIKeyHBTKYLIFKQIVDW-UHFFFAOYSA-N
XLogP6.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
CID 17187784
propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17189749
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
CID 17187790
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17189592
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 17189618
[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17138612

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate?
The IUPAC name of (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate (CID 17187830) is (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate is CCC(C)c1ccc(OC(=O)c2ccc(OCCOc3ccccc3)cc2)c(Br)c1.
What is the InChIKey of (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate?
The InChIKey is HBTKYLIFKQIVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrO4/c1-3-18(2)20-11-14-24(23(26)17-20)30-25(27)19-9-12-22(13-10-19)29-16-15-28-21-7-5-4-6-8-21/h4-14,17-18H,3,15-16H2,1-2H3.
What are the key properties of (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate?
(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate has a molecular weight of 469.38 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 17187830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).