propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate

C18H15BrCl2O5 — CID 17169718

IUPACpropyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)COc2c(Cl)cc(Cl)cc2Br)c1
InChIInChI=1S/C18H15BrCl2O5/c1-2-6-24-18(23)11-4-3-5-13(7-11)26-16(22)10-25-17-14(19)8-12(20)9-15(17)21/h3-5,7-9H,2,6,10H2,1H3
InChIKeyPDTJBXRXQKVQMU-UHFFFAOYSA-N
MW462.12 g/mol
LogP5.31
Rot. Bonds7

About propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate

propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate (PubChem CID 17169718) has the molecular formula C18H15BrCl2O5 and a molecular weight of 462.12 g/mol. Its IUPAC name is propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namepropyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate
PubChem CID17169718
Molecular FormulaC18H15BrCl2O5
Molecular Weight462.12 g/mol
Exact Mass459.95
IUPAC Namepropyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)COc2c(Cl)cc(Cl)cc2Br)c1
InChIInChI=1S/C18H15BrCl2O5/c1-2-6-24-18(23)11-4-3-5-13(7-11)26-16(22)10-25-17-14(19)8-12(20)9-15(17)21/h3-5,7-9H,2,6,10H2,1H3
InChIKeyPDTJBXRXQKVQMU-UHFFFAOYSA-N
XLogP5.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.12
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid
CID 54854965
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
CID 17161374
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
CID 17170832
2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17161809
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738452
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670

Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate?
The IUPAC name of propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate (CID 17169718) is propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate.
What is the SMILES notation for propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate?
The canonical SMILES for propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate is CCCOC(=O)c1cccc(OC(=O)COc2c(Cl)cc(Cl)cc2Br)c1.
What is the InChIKey of propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate?
The InChIKey is PDTJBXRXQKVQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2O5/c1-2-6-24-18(23)11-4-3-5-13(7-11)26-16(22)10-25-17-14(19)8-12(20)9-15(17)21/h3-5,7-9H,2,6,10H2,1H3.
What are the key properties of propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate?
propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate has a molecular weight of 462.12 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17169718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).