ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate

C18H17BrO5 — CID 17343287

IUPACethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
SMILESCCOC(=O)c1cc(Br)ccc1OC(=O)c1cccc(OCC)c1
InChIInChI=1S/C18H17BrO5/c1-3-22-14-7-5-6-12(10-14)17(20)24-16-9-8-13(19)11-15(16)18(21)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyBFMPJLTTZDBENR-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.24
Rot. Bonds6

About ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate

ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate (PubChem CID 17343287) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
PubChem CID17343287
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Nameethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
SMILESCCOC(=O)c1cc(Br)ccc1OC(=O)c1cccc(OCC)c1
InChIInChI=1S/C18H17BrO5/c1-3-22-14-7-5-6-12(10-14)17(20)24-16-9-8-13(19)11-15(16)18(21)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyBFMPJLTTZDBENR-UHFFFAOYSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.24
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

(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
CID 54854445
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
(1-bromonaphthalen-2-yl) 3-ethoxybenzoate
CID 23012410
(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012798
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
methyl 3-ethoxybenzoate
CID 3267781

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate?
The IUPAC name of ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate (CID 17343287) is ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate.
What is the SMILES notation for ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate?
The canonical SMILES for ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate is CCOC(=O)c1cc(Br)ccc1OC(=O)c1cccc(OCC)c1.
What is the InChIKey of ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate?
The InChIKey is BFMPJLTTZDBENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-3-22-14-7-5-6-12(10-14)17(20)24-16-9-8-13(19)11-15(16)18(21)23-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate?
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate has a molecular weight of 393.23 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate is sourced from PubChem (CID 17343287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).