methyl 3-(3-bromo-4-formylphenoxy)benzoate

C15H11BrO4 — CID 59525517

IUPACmethyl 3-(3-bromo-4-formylphenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C=O)c(Br)c2)c1
InChIInChI=1S/C15H11BrO4/c1-19-15(18)10-3-2-4-12(7-10)20-13-6-5-11(9-17)14(16)8-13/h2-9H,1H3
InChIKeyINYRLRKKQCRSRB-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.84
Rot. Bonds4

About methyl 3-(3-bromo-4-formylphenoxy)benzoate

methyl 3-(3-bromo-4-formylphenoxy)benzoate (PubChem CID 59525517) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-formylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-formylphenoxy)benzoate
PubChem CID59525517
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Namemethyl 3-(3-bromo-4-formylphenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C=O)c(Br)c2)c1
InChIInChI=1S/C15H11BrO4/c1-19-15(18)10-3-2-4-12(7-10)20-13-6-5-11(9-17)14(16)8-13/h2-9H,1H3
InChIKeyINYRLRKKQCRSRB-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-ethynylphenoxy)benzoate
CID 154815146
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
methyl 3-ethoxybenzoate
CID 3267781
methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate
CID 171810868
CID 59716384
CID 59716384
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795
2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157476819
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579
methyl 3-[(6-chloro-2-pyridinyl)oxy]benzoate
CID 3784687
methyl 3-(6,7-dimethoxyquinolin-4-yl)oxybenzoate
CID 71377074
methyl 3-acetyloxybenzoate
CID 577969

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-formylphenoxy)benzoate?
The IUPAC name of methyl 3-(3-bromo-4-formylphenoxy)benzoate (CID 59525517) is methyl 3-(3-bromo-4-formylphenoxy)benzoate.
What is the SMILES notation for methyl 3-(3-bromo-4-formylphenoxy)benzoate?
The canonical SMILES for methyl 3-(3-bromo-4-formylphenoxy)benzoate is COC(=O)c1cccc(Oc2ccc(C=O)c(Br)c2)c1.
What is the InChIKey of methyl 3-(3-bromo-4-formylphenoxy)benzoate?
The InChIKey is INYRLRKKQCRSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-19-15(18)10-3-2-4-12(7-10)20-13-6-5-11(9-17)14(16)8-13/h2-9H,1H3.
What are the key properties of methyl 3-(3-bromo-4-formylphenoxy)benzoate?
methyl 3-(3-bromo-4-formylphenoxy)benzoate has a molecular weight of 335.15 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-formylphenoxy)benzoate is sourced from PubChem (CID 59525517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).