methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate

C20H25NO3 — CID 18987297

IUPACmethyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)ccn1
InChIInChI=1S/C20H25NO3/c1-20(2,19(22)23-3)12-7-8-14-24-18-15-17(11-13-21-18)16-9-5-4-6-10-16/h4-6,9-11,13,15H,7-8,12,14H2,1-3H3
InChIKeyVKPSBRCOEKSHJC-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.50
Rot. Bonds8

About methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate

methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate (PubChem CID 18987297) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate
PubChem CID18987297
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)ccn1
InChIInChI=1S/C20H25NO3/c1-20(2,19(22)23-3)12-7-8-14-24-18-15-17(11-13-21-18)16-9-5-4-6-10-16/h4-6,9-11,13,15H,7-8,12,14H2,1-3H3
InChIKeyVKPSBRCOEKSHJC-UHFFFAOYSA-N
XLogP4.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate?
The IUPAC name of methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate (CID 18987297) is methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate.
What is the SMILES notation for methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate?
The canonical SMILES for methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate is COC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)ccn1.
What is the InChIKey of methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate?
The InChIKey is VKPSBRCOEKSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,19(22)23-3)12-7-8-14-24-18-15-17(11-13-21-18)16-9-5-4-6-10-16/h4-6,9-11,13,15H,7-8,12,14H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate?
methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate has a molecular weight of 327.42 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate is sourced from PubChem (CID 18987297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).