[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate

C16H12BrClO4 — CID 2357897

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C16H12BrClO4/c1-21-12-5-2-10(3-6-12)15(19)9-22-16(20)13-8-11(17)4-7-14(13)18/h2-8H,9H2,1H3
InChIKeyYEUSOAXBFIUDPH-UHFFFAOYSA-N
MW383.63 g/mol
LogP4.15
Rot. Bonds5

About [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 2357897) has the molecular formula C16H12BrClO4 and a molecular weight of 383.63 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID2357897
Molecular FormulaC16H12BrClO4
Molecular Weight383.63 g/mol
Exact Mass381.96
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C16H12BrClO4/c1-21-12-5-2-10(3-6-12)15(19)9-22-16(20)13-8-11(17)4-7-14(13)18/h2-8H,9H2,1H3
InChIKeyYEUSOAXBFIUDPH-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 2357897) is [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate is COc1ccc(C(=O)COC(=O)c2cc(Br)ccc2Cl)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is YEUSOAXBFIUDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO4/c1-21-12-5-2-10(3-6-12)15(19)9-22-16(20)13-8-11(17)4-7-14(13)18/h2-8H,9H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 383.63 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 2357897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).