1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one

C18H17ClN2O4 — CID 91177036

IUPAC1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one
SMILESCON=C(COc1ccc(C(N=O)C(C)=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O4/c1-12(22)18(20-23)14-5-9-16(10-6-14)25-11-17(21-24-2)13-3-7-15(19)8-4-13/h3-10,18H,11H2,1-2H3
InChIKeyOKJLTKFARISODJ-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.17
Rot. Bonds8

About 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one

1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one (PubChem CID 91177036) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one
PubChem CID91177036
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one
SMILESCON=C(COc1ccc(C(N=O)C(C)=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O4/c1-12(22)18(20-23)14-5-9-16(10-6-14)25-11-17(21-24-2)13-3-7-15(19)8-4-13/h3-10,18H,11H2,1-2H3
InChIKeyOKJLTKFARISODJ-UHFFFAOYSA-N
XLogP4.17
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid
CID 143981528
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
2-(4-chlorophenoxy)-N-oxoacetamide
CID 123460876
methyl 2-[1-(4-chlorophenyl)propylideneamino]oxyacetate
CID 88788827
2-(4-acetylphenoxy)-N-[1-(4-chlorophenyl)propyl]acetamide
CID 51318364
2-(4-chlorophenoxy)-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 3659742
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propylideneamino]acetamide
CID 5237817
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 158594605
1-(4-chlorophenoxy)-5-methylhexan-2-one
CID 115693509
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one (CID 91177036) is 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one is CON=C(COc1ccc(C(N=O)C(C)=O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one?
The InChIKey is OKJLTKFARISODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-12(22)18(20-23)14-5-9-16(10-6-14)25-11-17(21-24-2)13-3-7-15(19)8-4-13/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one?
1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one has a molecular weight of 360.80 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one is sourced from PubChem (CID 91177036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).