methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate

C17H16BrNO4 — CID 54084630

IUPACmethyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1ccccc1Oc1cccc(CBr)c1
InChIInChI=1S/C17H16BrNO4/c1-21-17(20)16(19-22-2)14-8-3-4-9-15(14)23-13-7-5-6-12(10-13)11-18/h3-10H,11H2,1-2H3
InChIKeyMPNZFQFEMMBLGW-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.90
Rot. Bonds6

About methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate

methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate (PubChem CID 54084630) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate
PubChem CID54084630
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namemethyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1ccccc1Oc1cccc(CBr)c1
InChIInChI=1S/C17H16BrNO4/c1-21-17(20)16(19-22-2)14-8-3-4-9-15(14)23-13-7-5-6-12(10-13)11-18/h3-10H,11H2,1-2H3
InChIKeyMPNZFQFEMMBLGW-UHFFFAOYSA-N
XLogP3.90
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-methoxyimino-2-(2-phenoxyphenyl)acetate
CID 10803045
2-(3-ethylphenoxy)benzoyl bromide
CID 139662785
2-methoxyimino-N-methyl-2-[2-(4-phenoxyphenoxy)phenyl]acetamide
CID 54359900
methyl (2E)-2-[2-(bromomethyl)-3-pyridinyl]-2-methoxyiminoacetate
CID 10979045
2-[2-(3,4-dichlorophenoxy)phenyl]-2-methoxyimino-N-methylacetamide
CID 54250767
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
CID 174340395
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
CID 139669242
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
methyl 2-[2-[(3-formylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 142667829
2-[2-(4-chlorophenoxy)phenyl]-2-methoxyimino-N-methylacetamide
CID 54158947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate (CID 54084630) is methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate is CON=C(C(=O)OC)c1ccccc1Oc1cccc(CBr)c1.
What is the InChIKey of methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate?
The InChIKey is MPNZFQFEMMBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-21-17(20)16(19-22-2)14-8-3-4-9-15(14)23-13-7-5-6-12(10-13)11-18/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate has a molecular weight of 378.22 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 54084630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).