3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate

C24H20BrClO5 — CID 17161374

IUPAC3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1cccc(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H20BrClO5/c25-21-15-19(26)11-12-22(21)30-16-23(27)31-20-10-4-9-18(14-20)24(28)29-13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-15H,5,8,13,16H2
InChIKeyNQFMVHAKTYMLAM-UHFFFAOYSA-N
MW503.78 g/mol
LogP5.88
Rot. Bonds9

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

3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate (PubChem CID 17161374) has the molecular formula C24H20BrClO5 and a molecular weight of 503.78 g/mol. Its IUPAC name is 3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
PubChem CID17161374
Molecular FormulaC24H20BrClO5
Molecular Weight503.78 g/mol
Exact Mass502.02
IUPAC Name3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1cccc(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H20BrClO5/c25-21-15-19(26)11-12-22(21)30-16-23(27)31-20-10-4-9-18(14-20)24(28)29-13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-15H,5,8,13,16H2
InChIKeyNQFMVHAKTYMLAM-UHFFFAOYSA-N
XLogP5.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 55.88
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-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17161809
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
CID 17170832
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate
CID 17169718
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
2-phenoxyethyl 3-[2-(4-chlorophenyl)acetyl]oxybenzoate
CID 17161849
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate?
The IUPAC name of 3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate (CID 17161374) is 3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate?
The canonical SMILES for 3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate is O=C(COc1ccc(Cl)cc1Br)Oc1cccc(C(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate?
The InChIKey is NQFMVHAKTYMLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClO5/c25-21-15-19(26)11-12-22(21)30-16-23(27)31-20-10-4-9-18(14-20)24(28)29-13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-15H,5,8,13,16H2.
What are the key properties of 3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate?
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate has a molecular weight of 503.78 g/mol, XLogP of 5.88, 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-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17161374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).