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

C16H12BrFO4 — CID 8803581

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H12BrFO4/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
InChIKeyJQUTXVUTXFBEQH-UHFFFAOYSA-N
MW367.17 g/mol
LogP3.64
Rot. Bonds5

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

[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate (PubChem CID 8803581) has the molecular formula C16H12BrFO4 and a molecular weight of 367.17 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
PubChem CID8803581
Molecular FormulaC16H12BrFO4
Molecular Weight367.17 g/mol
Exact Mass365.99
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H12BrFO4/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
InChIKeyJQUTXVUTXFBEQH-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780
[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55338812
[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014248
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23831685

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate (CID 8803581) is [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate is COc1ccc(C(=O)COC(=O)c2cc(Br)ccc2F)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is JQUTXVUTXFBEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO4/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-fluorobenzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 367.17 g/mol, XLogP of 3.64, 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-fluorobenzoate is sourced from PubChem (CID 8803581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).