methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate

C16H14BrNO3 — CID 3677124

IUPACmethyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrNO3/c1-20-16(19)11-21-15-8-2-12(3-9-15)10-18-14-6-4-13(17)5-7-14/h2-10H,11H2,1H3/b18-10+
InChIKeyOBMFYJMUHGVNIO-VCHYOVAHSA-N
MW348.20 g/mol
LogP3.75
Rot. Bonds5

About methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate

methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate (PubChem CID 3677124) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate
PubChem CID3677124
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Namemethyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrNO3/c1-20-16(19)11-21-15-8-2-12(3-9-15)10-18-14-6-4-13(17)5-7-14/h2-10H,11H2,1H3/b18-10+
InChIKeyOBMFYJMUHGVNIO-VCHYOVAHSA-N
XLogP3.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate 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

methyl 2-[4-[(4-methoxyphenyl)iminomethyl]phenoxy]acetate
CID 94832083
2-[4-[(4-bromophenyl)iminomethyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 94832076
methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832752
2-[4-[(4-bromophenyl)iminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 94832081
methyl 2-[(E)-(4-bromophenyl)methylideneamino]oxyacetate
CID 23004808
2-[4-[(4-bromophenyl)iminomethyl]phenoxy]-N-(furan-2-ylmethyl)acetamide
CID 94832080
methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 21370780
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]phenol
CID 3419984
2-[4-[(4-methoxyphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 94832090
methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
CID 43676782
methyl 2-[4-[(E)-(2-methylpropanoylhydrazinylidene)methyl]phenoxy]acetate
CID 94833193
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate (CID 3677124) is methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N/c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate?
The InChIKey is OBMFYJMUHGVNIO-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-20-16(19)11-21-15-8-2-12(3-9-15)10-18-14-6-4-13(17)5-7-14/h2-10H,11H2,1H3/b18-10+.
What are the key properties of methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate?
methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate has a molecular weight of 348.20 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 3677124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).