methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate

C16H13BrO4 — CID 61390817

IUPACmethyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(Br)cccc2C=O)cc1
InChIInChI=1S/C16H13BrO4/c1-20-16(19)12-7-5-11(6-8-12)10-21-15-13(9-18)3-2-4-14(15)17/h2-9H,10H2,1H3
InChIKeyDBPGMIXUQHLOCN-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.63
Rot. Bonds5

About methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate

methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate (PubChem CID 61390817) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate
PubChem CID61390817
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Namemethyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(Br)cccc2C=O)cc1
InChIInChI=1S/C16H13BrO4/c1-20-16(19)12-7-5-11(6-8-12)10-21-15-13(9-18)3-2-4-14(15)17/h2-9H,10H2,1H3
InChIKeyDBPGMIXUQHLOCN-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[(3-bromophenyl)methoxy]benzaldehyde
CID 55225437
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
CID 91679930
2-(2-bromo-6-formylphenoxy)-N-propan-2-ylacetamide
CID 61391421
methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde
CID 156873184
3-bromo-2-butoxybenzaldehyde
CID 61390829
3-bromo-2-[2-(2-hydroxyethoxy)ethoxy]benzaldehyde
CID 61391298
3-bromo-2-(2-bromoprop-2-enoxy)benzaldehyde
CID 61391450
ethyl 4-[(2-formylphenoxy)methyl]benzoate
CID 87464157
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 57467636

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate?
The IUPAC name of methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate (CID 61390817) is methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate is COC(=O)c1ccc(COc2c(Br)cccc2C=O)cc1.
What is the InChIKey of methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate?
The InChIKey is DBPGMIXUQHLOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-20-16(19)12-7-5-11(6-8-12)10-21-15-13(9-18)3-2-4-14(15)17/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate?
methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate has a molecular weight of 349.18 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate is sourced from PubChem (CID 61390817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).