methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate

C16H13BrO4 — CID 42631900

IUPACmethyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C16H13BrO4/c1-20-16(19)13-4-2-3-5-14(13)21-15(18)12-8-6-11(10-17)7-9-12/h2-9H,10H2,1H3
InChIKeyPKHLLSDBRNEXDQ-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.59
Rot. Bonds4

About methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate

methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate (PubChem CID 42631900) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
PubChem CID42631900
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Namemethyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C16H13BrO4/c1-20-16(19)13-4-2-3-5-14(13)21-15(18)12-8-6-11(10-17)7-9-12/h2-9H,10H2,1H3
InChIKeyPKHLLSDBRNEXDQ-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-aminobenzoyl)oxybenzoate
CID 3031786
bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700
(2-methoxycarbonylphenyl) pyridine-4-carboxylate
CID 786465
bis(2-methoxycarbonylphenyl) naphthalene-2,6-dicarboxylate
CID 139985709
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310
(2-methoxycarbonylphenyl) 4-hydroxy-3-methoxybenzoate
CID 59397478
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
N,N-diethylethanamine;(2-methoxycarbonylphenyl) 2-hydroxybenzoate
CID 69490317
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate?
The IUPAC name of methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate (CID 42631900) is methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate?
The canonical SMILES for methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate is COC(=O)c1ccccc1OC(=O)c1ccc(CBr)cc1.
What is the InChIKey of methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate?
The InChIKey is PKHLLSDBRNEXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-20-16(19)13-4-2-3-5-14(13)21-15(18)12-8-6-11(10-17)7-9-12/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate?
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate has a molecular weight of 349.18 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate is sourced from PubChem (CID 42631900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).