[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate

C16H13BrO4 — CID 2357062

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO4/c1-20-15-5-3-2-4-13(15)14(18)10-21-16(19)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeySPJHIRGWBKZYDR-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.50
Rot. Bonds5

About [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate

[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate (PubChem CID 2357062) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
PubChem CID2357062
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO4/c1-20-15-5-3-2-4-13(15)14(18)10-21-16(19)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeySPJHIRGWBKZYDR-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364189
2-(4-bromophenoxy)-1-(2-methoxyphenyl)ethanone
CID 60625457
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195526
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679711
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971654
[2-(2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596344
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141816
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2113657
(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126187152
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate (CID 2357062) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate is COc1ccccc1C(=O)COC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate?
The InChIKey is SPJHIRGWBKZYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-20-15-5-3-2-4-13(15)14(18)10-21-16(19)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate has a molecular weight of 349.18 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2357062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).