methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate

C16H13BrO4 — CID 60619120

IUPACmethyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO4/c1-20-16(19)12-5-7-14(8-6-12)21-15(18)10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3
InChIKeyGSJXDXITLIGXCN-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.38
Rot. Bonds4

About methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate

methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate (PubChem CID 60619120) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate
PubChem CID60619120
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Namemethyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO4/c1-20-16(19)12-5-7-14(8-6-12)21-15(18)10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3
InChIKeyGSJXDXITLIGXCN-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
CID 5214239
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
bromo 2-(3-bromophenyl)acetate
CID 174910278
methyl 2-[[2-(3-bromophenyl)acetyl]amino]acetate
CID 55207927
iodo 2-(3-bromophenyl)acetate
CID 155449676
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
CID 2677913
2-(3-bromophenyl)-1-(4-ethylphenyl)ethanone
CID 60797716
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906
[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930681
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate?
The IUPAC name of methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate (CID 60619120) is methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate is COC(=O)c1ccc(OC(=O)Cc2cccc(Br)c2)cc1.
What is the InChIKey of methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate?
The InChIKey is GSJXDXITLIGXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-20-16(19)12-5-7-14(8-6-12)21-15(18)10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate?
methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate has a molecular weight of 349.18 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate is sourced from PubChem (CID 60619120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).