methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate

C18H17BrCl2O4 — CID 158695329

IUPACmethyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate
SMILESCCc1ccc(Cl)cc1C(=O)OC.COC(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C10H11ClO2.C8H6BrClO2/c1-3-7-4-5-8(11)6-9(7)10(12)13-2;1-12-8(11)6-4-5(10)2-3-7(6)9/h4-6H,3H2,1-2H3;2-4H,1H3
InChIKeyIGWDDZQFBRRMNH-UHFFFAOYSA-N
MW448.14 g/mol
LogP5.58
Rot. Bonds3

About methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate

methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate (PubChem CID 158695329) has the molecular formula C18H17BrCl2O4 and a molecular weight of 448.14 g/mol. Its IUPAC name is methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate
PubChem CID158695329
Molecular FormulaC18H17BrCl2O4
Molecular Weight448.14 g/mol
Exact Mass445.97
IUPAC Namemethyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate
SMILESCCc1ccc(Cl)cc1C(=O)OC.COC(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C10H11ClO2.C8H6BrClO2/c1-3-7-4-5-8(11)6-9(7)10(12)13-2;1-12-8(11)6-4-5(10)2-3-7(6)9/h4-6H,3H2,1-2H3;2-4H,1H3
InChIKeyIGWDDZQFBRRMNH-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.14
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate?
The IUPAC name of methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate (CID 158695329) is methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate.
What is the SMILES notation for methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate?
The canonical SMILES for methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate is CCc1ccc(Cl)cc1C(=O)OC.COC(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate?
The InChIKey is IGWDDZQFBRRMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2.C8H6BrClO2/c1-3-7-4-5-8(11)6-9(7)10(12)13-2;1-12-8(11)6-4-5(10)2-3-7(6)9/h4-6H,3H2,1-2H3;2-4H,1H3.
What are the key properties of methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate?
methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate has a molecular weight of 448.14 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate is sourced from PubChem (CID 158695329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).