3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate

C24H21BrO5 — CID 17161422

IUPAC3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc(Br)cc1)Oc1cccc(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H21BrO5/c25-20-11-13-21(14-12-20)29-17-23(26)30-22-10-4-9-19(16-22)24(27)28-15-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-14,16H,5,8,15,17H2
InChIKeyAHFBSQVPQSGIOW-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.22
Rot. Bonds9

About 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate

3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate (PubChem CID 17161422) has the molecular formula C24H21BrO5 and a molecular weight of 469.33 g/mol. Its IUPAC name is 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
PubChem CID17161422
Molecular FormulaC24H21BrO5
Molecular Weight469.33 g/mol
Exact Mass468.06
IUPAC Name3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc(Br)cc1)Oc1cccc(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H21BrO5/c25-20-11-13-21(14-12-20)29-17-23(26)30-22-10-4-9-19(16-22)24(27)28-15-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-14,16H,5,8,15,17H2
InChIKeyAHFBSQVPQSGIOW-UHFFFAOYSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
CID 17161374
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
CID 17137975
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate
CID 17170843
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate?
The IUPAC name of 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate (CID 17161422) is 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate?
The canonical SMILES for 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate is O=C(COc1ccc(Br)cc1)Oc1cccc(C(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate?
The InChIKey is AHFBSQVPQSGIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO5/c25-20-11-13-21(14-12-20)29-17-23(26)30-22-10-4-9-19(16-22)24(27)28-15-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-14,16H,5,8,15,17H2.
What are the key properties of 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate?
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate has a molecular weight of 469.33 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17161422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).