ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate

C26H30N2O3 — CID 10341972

IUPACethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
SMILESCCOC(=O)C(C)CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C26H30N2O3/c1-3-30-26(29)19(2)9-7-8-16-31-25-18-22(20-12-14-23(27)15-13-20)17-24(28-25)21-10-5-4-6-11-21/h4-6,10-15,17-19H,3,7-9,16,27H2,1-2H3
InChIKeyIHVSVSBMFIITEK-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.75
Rot. Bonds10

About ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate

ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate (PubChem CID 10341972) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
PubChem CID10341972
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nameethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
SMILESCCOC(=O)C(C)CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C26H30N2O3/c1-3-30-26(29)19(2)9-7-8-16-31-25-18-22(20-12-14-23(27)15-13-20)17-24(28-25)21-10-5-4-6-11-21/h4-6,10-15,17-19H,3,7-9,16,27H2,1-2H3
InChIKeyIHVSVSBMFIITEK-UHFFFAOYSA-N
XLogP5.75
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The IUPAC name of ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate (CID 10341972) is ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate.
What is the SMILES notation for ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The canonical SMILES for ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate is CCOC(=O)C(C)CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The InChIKey is IHVSVSBMFIITEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-30-26(29)19(2)9-7-8-16-31-25-18-22(20-12-14-23(27)15-13-20)17-24(28-25)21-10-5-4-6-11-21/h4-6,10-15,17-19H,3,7-9,16,27H2,1-2H3.
What are the key properties of ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate has a molecular weight of 418.54 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate is sourced from PubChem (CID 10341972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).