5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one

C15H20ClNO3 — CID 173400359

IUPAC5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one
SMILESCON=Cc1ccc(OCC(=O)C(C)(C)CCCl)cc1
InChIInChI=1S/C15H20ClNO3/c1-15(2,8-9-16)14(18)11-20-13-6-4-12(5-7-13)10-17-19-3/h4-7,10H,8-9,11H2,1-3H3
InChIKeyWTYUUBCCJQFHRZ-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.27
Rot. Bonds8

About 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one

5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one (PubChem CID 173400359) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one
PubChem CID173400359
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one
SMILESCON=Cc1ccc(OCC(=O)C(C)(C)CCCl)cc1
InChIInChI=1S/C15H20ClNO3/c1-15(2,8-9-16)14(18)11-20-13-6-4-12(5-7-13)10-17-19-3/h4-7,10H,8-9,11H2,1-3H3
InChIKeyWTYUUBCCJQFHRZ-UHFFFAOYSA-N
XLogP3.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[4-[[2-(chloromethyl)phenyl]methoxy]phenyl]-N-methoxymethanimine
CID 57062929
1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one
CID 54037156
N-methoxy-1-(4-methoxyphenyl)methanimine
CID 520640
N-methoxy-1-[4-[[4-(methoxymethyl)phenyl]methoxy]phenyl]methanimine
CID 57281154
5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one
CID 13322877
1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826
(Z)-1-(4-chlorophenyl)-N-methoxymethanimine
CID 5374184
methyl 2-[4-[(4-methoxyphenyl)iminomethyl]phenoxy]acetate
CID 94832083
2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]oxyacetic acid
CID 77013169
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one?
The IUPAC name of 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one (CID 173400359) is 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one.
What is the SMILES notation for 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one?
The canonical SMILES for 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one is CON=Cc1ccc(OCC(=O)C(C)(C)CCCl)cc1.
What is the InChIKey of 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one?
The InChIKey is WTYUUBCCJQFHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-15(2,8-9-16)14(18)11-20-13-6-4-12(5-7-13)10-17-19-3/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one?
5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one has a molecular weight of 297.78 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylpentan-2-one is sourced from PubChem (CID 173400359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).