methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate

C20H24ClNO3 — CID 18987383

IUPACmethyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C20H24ClNO3/c1-20(2,19(23)24-3)11-4-5-13-25-18-14-16(10-12-22-18)15-6-8-17(21)9-7-15/h6-10,12,14H,4-5,11,13H2,1-3H3
InChIKeySDDDHWABIFEBGA-UHFFFAOYSA-N
MW361.87 g/mol
LogP5.15
Rot. Bonds8

About methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate

methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate (PubChem CID 18987383) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate
PubChem CID18987383
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Namemethyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C20H24ClNO3/c1-20(2,19(23)24-3)11-4-5-13-25-18-14-16(10-12-22-18)15-6-8-17(21)9-7-15/h6-10,12,14H,4-5,11,13H2,1-3H3
InChIKeySDDDHWABIFEBGA-UHFFFAOYSA-N
XLogP5.15
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate
CID 18987297
methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate
CID 10454319
methyl 6-[4-(3-chlorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoate
CID 11742392
methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate
CID 23390563
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 2-[[4-(4-chlorophenyl)pyridine-2-carbonyl]amino]acetate
CID 24891148
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793
methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 146745627
methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate
CID 59138116
methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate
CID 18987256
methyl 3-[(2-methoxy-4-pyridinyl)amino]-2,2-dimethylpropanoate
CID 114283843
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate?
The IUPAC name of methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate (CID 18987383) is methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate.
What is the SMILES notation for methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate?
The canonical SMILES for methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate is COC(=O)C(C)(C)CCCCOc1cc(-c2ccc(Cl)cc2)ccn1.
What is the InChIKey of methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate?
The InChIKey is SDDDHWABIFEBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-20(2,19(23)24-3)11-4-5-13-25-18-14-16(10-12-22-18)15-6-8-17(21)9-7-15/h6-10,12,14H,4-5,11,13H2,1-3H3.
What are the key properties of methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate?
methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate has a molecular weight of 361.87 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate is sourced from PubChem (CID 18987383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).