ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate

C13H16BrClO4 — CID 155595638

IUPACethyl 4-bromo-2-chloro-3,5-diethoxybenzoate
SMILESCCOC(=O)c1cc(OCC)c(Br)c(OCC)c1Cl
InChIInChI=1S/C13H16BrClO4/c1-4-17-9-7-8(13(16)19-6-3)11(15)12(10(9)14)18-5-2/h7H,4-6H2,1-3H3
InChIKeyRUDAVPSQWPJLIP-UHFFFAOYSA-N
MW351.62 g/mol
LogP4.08
Rot. Bonds6

About ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate

ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate (PubChem CID 155595638) has the molecular formula C13H16BrClO4 and a molecular weight of 351.62 g/mol. Its IUPAC name is ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-chloro-3,5-diethoxybenzoate
PubChem CID155595638
Molecular FormulaC13H16BrClO4
Molecular Weight351.62 g/mol
Exact Mass349.99
IUPAC Nameethyl 4-bromo-2-chloro-3,5-diethoxybenzoate
SMILESCCOC(=O)c1cc(OCC)c(Br)c(OCC)c1Cl
InChIInChI=1S/C13H16BrClO4/c1-4-17-9-7-8(13(16)19-6-3)11(15)12(10(9)14)18-5-2/h7H,4-6H2,1-3H3
InChIKeyRUDAVPSQWPJLIP-UHFFFAOYSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethanamine;hydrochloride
CID 155595709
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate
CID 167096006
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate?
The IUPAC name of ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate (CID 155595638) is ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate.
What is the SMILES notation for ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate?
The canonical SMILES for ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate is CCOC(=O)c1cc(OCC)c(Br)c(OCC)c1Cl.
What is the InChIKey of ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate?
The InChIKey is RUDAVPSQWPJLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO4/c1-4-17-9-7-8(13(16)19-6-3)11(15)12(10(9)14)18-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate?
ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate has a molecular weight of 351.62 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate is sourced from PubChem (CID 155595638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).