(1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform

C19H20I3NO4 — CID 172949121

IUPAC(1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform
SMILESCO/N=C(/C(=O)CO)c1ccccc1COc1ccccc1C.IC(I)I
InChIInChI=1S/C18H19NO4.CHI3/c1-13-7-3-6-10-17(13)23-12-14-8-4-5-9-15(14)18(19-22-2)16(21)11-20;2-1(3)4/h3-10,20H,11-12H2,1-2H3;1H/b19-18+;
InChIKeyIOHKHHOQDOTCKM-LTRPLHCISA-N
MW707.08 g/mol
LogP5.06
Rot. Bonds7

About (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform

(1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform (PubChem CID 172949121) has the molecular formula C19H20I3NO4 and a molecular weight of 707.08 g/mol. Its IUPAC name is (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform.

Molecular Properties

Compound Name(1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform
PubChem CID172949121
Molecular FormulaC19H20I3NO4
Molecular Weight707.08 g/mol
Exact Mass706.85
IUPAC Name(1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform
SMILESCO/N=C(/C(=O)CO)c1ccccc1COc1ccccc1C.IC(I)I
InChIInChI=1S/C18H19NO4.CHI3/c1-13-7-3-6-10-17(13)23-12-14-8-4-5-9-15(14)18(19-22-2)16(21)11-20;2-1(3)4/h3-10,20H,11-12H2,1-2H3;1H/b19-18+;
InChIKeyIOHKHHOQDOTCKM-LTRPLHCISA-N
XLogP5.06
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.08
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

(2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetyl chloride
CID 15300766
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
CID 173179399
methyl 2-hydroxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
CID 85386374
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
methyl (2E)-2-[2-[(4-iodo-2-methylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 22864172
(2E)-2-[2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59898777
(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride
CID 22878398
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
N-(dimethylaminomethylidene)-N'-methoxy-2-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 139760992
2-methoxyimino-N-methyl-2-[2-[2-(2-methylphenoxy)ethyl]phenyl]acetamide
CID 150692604

Frequently Asked Questions

What is the IUPAC name of (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform?
The IUPAC name of (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform (CID 172949121) is (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform.
What is the SMILES notation for (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform?
The canonical SMILES for (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform is CO/N=C(/C(=O)CO)c1ccccc1COc1ccccc1C.IC(I)I.
What is the InChIKey of (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform?
The InChIKey is IOHKHHOQDOTCKM-LTRPLHCISA-N. The full InChI is InChI=1S/C18H19NO4.CHI3/c1-13-7-3-6-10-17(13)23-12-14-8-4-5-9-15(14)18(19-22-2)16(21)11-20;2-1(3)4/h3-10,20H,11-12H2,1-2H3;1H/b19-18+;.
What are the key properties of (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform?
(1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform has a molecular weight of 707.08 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform is sourced from PubChem (CID 172949121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).