ethyl 3-bromo-5-chloro-2-ethoxybenzoate

C11H12BrClO3 — CID 50880228

IUPACethyl 3-bromo-5-chloro-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(Cl)cc(Br)c1OCC
InChIInChI=1S/C11H12BrClO3/c1-3-15-10-8(11(14)16-4-2)5-7(13)6-9(10)12/h5-6H,3-4H2,1-2H3
InChIKeyRLFKZPMYZJZBQX-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.68
Rot. Bonds4

About ethyl 3-bromo-5-chloro-2-ethoxybenzoate

ethyl 3-bromo-5-chloro-2-ethoxybenzoate (PubChem CID 50880228) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is ethyl 3-bromo-5-chloro-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-chloro-2-ethoxybenzoate
PubChem CID50880228
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Nameethyl 3-bromo-5-chloro-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(Cl)cc(Br)c1OCC
InChIInChI=1S/C11H12BrClO3/c1-3-15-10-8(11(14)16-4-2)5-7(13)6-9(10)12/h5-6H,3-4H2,1-2H3
InChIKeyRLFKZPMYZJZBQX-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate
CID 155595638
ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate
CID 82552792
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate
CID 169494860
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-chloro-2-ethoxybenzoate?
The IUPAC name of ethyl 3-bromo-5-chloro-2-ethoxybenzoate (CID 50880228) is ethyl 3-bromo-5-chloro-2-ethoxybenzoate.
What is the SMILES notation for ethyl 3-bromo-5-chloro-2-ethoxybenzoate?
The canonical SMILES for ethyl 3-bromo-5-chloro-2-ethoxybenzoate is CCOC(=O)c1cc(Cl)cc(Br)c1OCC.
What is the InChIKey of ethyl 3-bromo-5-chloro-2-ethoxybenzoate?
The InChIKey is RLFKZPMYZJZBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-3-15-10-8(11(14)16-4-2)5-7(13)6-9(10)12/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-bromo-5-chloro-2-ethoxybenzoate?
ethyl 3-bromo-5-chloro-2-ethoxybenzoate has a molecular weight of 307.57 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-chloro-2-ethoxybenzoate is sourced from PubChem (CID 50880228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).