methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate

C17H16BrClO3 — CID 89453336

IUPACmethyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate
SMILESCCOc1ccc(Cc2cc(Br)c(C(=O)OC)cc2Cl)cc1
InChIInChI=1S/C17H16BrClO3/c1-3-22-13-6-4-11(5-7-13)8-12-9-15(18)14(10-16(12)19)17(20)21-2/h4-7,9-10H,3,8H2,1-2H3
InChIKeyGEGZIFHTLRXYLQ-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.88
Rot. Bonds5

About methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate

methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate (PubChem CID 89453336) has the molecular formula C17H16BrClO3 and a molecular weight of 383.67 g/mol. Its IUPAC name is methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate
PubChem CID89453336
Molecular FormulaC17H16BrClO3
Molecular Weight383.67 g/mol
Exact Mass382.00
IUPAC Namemethyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate
SMILESCCOc1ccc(Cc2cc(Br)c(C(=O)OC)cc2Cl)cc1
InChIInChI=1S/C17H16BrClO3/c1-3-22-13-6-4-11(5-7-13)8-12-9-15(18)14(10-16(12)19)17(20)21-2/h4-7,9-10H,3,8H2,1-2H3
InChIKeyGEGZIFHTLRXYLQ-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate?
The IUPAC name of methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate (CID 89453336) is methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate is CCOc1ccc(Cc2cc(Br)c(C(=O)OC)cc2Cl)cc1.
What is the InChIKey of methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate?
The InChIKey is GEGZIFHTLRXYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO3/c1-3-22-13-6-4-11(5-7-13)8-12-9-15(18)14(10-16(12)19)17(20)21-2/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate?
methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate has a molecular weight of 383.67 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate is sourced from PubChem (CID 89453336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).