[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C16H13BrO4 — CID 7416477

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2cccc(Br)c2)c1O
InChIInChI=1S/C16H13BrO4/c1-10-4-2-7-13(15(10)19)16(20)21-9-14(18)11-5-3-6-12(17)8-11/h2-8,19H,9H2,1H3
InChIKeyVRWUMNGHCPDCGW-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.50
Rot. Bonds4

About [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 7416477) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID7416477
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2cccc(Br)c2)c1O
InChIInChI=1S/C16H13BrO4/c1-10-4-2-7-13(15(10)19)16(20)21-9-14(18)11-5-3-6-12(17)8-11/h2-8,19H,9H2,1H3
InChIKeyVRWUMNGHCPDCGW-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 8666926
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2410537
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
CID 7840644
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
[2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284665
(2-benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
phenacyl 2-[(3-bromophenyl)methoxy]benzoate
CID 18274703
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840385

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 7416477) is [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)c2cccc(Br)c2)c1O.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is VRWUMNGHCPDCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-10-4-2-7-13(15(10)19)16(20)21-9-14(18)11-5-3-6-12(17)8-11/h2-8,19H,9H2,1H3.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 349.18 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7416477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).