ethyl 5-(4-bromophenoxy)-2-fluorobenzoate

C15H12BrFO3 — CID 164893643

IUPACethyl 5-(4-bromophenoxy)-2-fluorobenzoate
SMILESCCOC(=O)c1cc(Oc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C15H12BrFO3/c1-2-19-15(18)13-9-12(7-8-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3
InChIKeyGHNDBJJJYDKZPI-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.56
Rot. Bonds4

About ethyl 5-(4-bromophenoxy)-2-fluorobenzoate

ethyl 5-(4-bromophenoxy)-2-fluorobenzoate (PubChem CID 164893643) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is ethyl 5-(4-bromophenoxy)-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenoxy)-2-fluorobenzoate
PubChem CID164893643
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Nameethyl 5-(4-bromophenoxy)-2-fluorobenzoate
SMILESCCOC(=O)c1cc(Oc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C15H12BrFO3/c1-2-19-15(18)13-9-12(7-8-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3
InChIKeyGHNDBJJJYDKZPI-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
ethyl 2-amino-5-(2,5-difluorophenoxy)benzoate
CID 63269663
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
CID 167437593
[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55338812
ethyl 2-(3,4-difluorophenoxy)benzoate
CID 175272248
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenoxy)-2-fluorobenzoate?
The IUPAC name of ethyl 5-(4-bromophenoxy)-2-fluorobenzoate (CID 164893643) is ethyl 5-(4-bromophenoxy)-2-fluorobenzoate.
What is the SMILES notation for ethyl 5-(4-bromophenoxy)-2-fluorobenzoate?
The canonical SMILES for ethyl 5-(4-bromophenoxy)-2-fluorobenzoate is CCOC(=O)c1cc(Oc2ccc(Br)cc2)ccc1F.
What is the InChIKey of ethyl 5-(4-bromophenoxy)-2-fluorobenzoate?
The InChIKey is GHNDBJJJYDKZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c1-2-19-15(18)13-9-12(7-8-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromophenoxy)-2-fluorobenzoate?
ethyl 5-(4-bromophenoxy)-2-fluorobenzoate has a molecular weight of 339.16 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenoxy)-2-fluorobenzoate is sourced from PubChem (CID 164893643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).