methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate

C19H20INO4 — CID 25229560

IUPACmethyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1cc(C)c(I)cc1C
InChIInChI=1S/C19H20INO4/c1-12-10-17(13(2)9-16(12)20)25-11-14-7-5-6-8-15(14)18(21-24-4)19(22)23-3/h5-10H,11H2,1-4H3/b21-18+
InChIKeyQNSHGJNFUSNVMK-DYTRJAOYSA-N
MW453.28 g/mol
LogP4.01
Rot. Bonds6

About methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate (PubChem CID 25229560) has the molecular formula C19H20INO4 and a molecular weight of 453.28 g/mol. Its IUPAC name is methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
PubChem CID25229560
Molecular FormulaC19H20INO4
Molecular Weight453.28 g/mol
Exact Mass453.04
IUPAC Namemethyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1cc(C)c(I)cc1C
InChIInChI=1S/C19H20INO4/c1-12-10-17(13(2)9-16(12)20)25-11-14-7-5-6-8-15(14)18(21-24-4)19(22)23-3/h5-10H,11H2,1-4H3/b21-18+
InChIKeyQNSHGJNFUSNVMK-DYTRJAOYSA-N
XLogP4.01
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate (CID 25229560) is methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1COc1cc(C)c(I)cc1C.
What is the InChIKey of methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is QNSHGJNFUSNVMK-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H20INO4/c1-12-10-17(13(2)9-16(12)20)25-11-14-7-5-6-8-15(14)18(21-24-4)19(22)23-3/h5-10H,11H2,1-4H3/b21-18+.
What are the key properties of methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 453.28 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 25229560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).