ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate

C23H31NO3 — CID 67743403

IUPACethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(-c2ccccc2)cc(C(C)(C)C)n1
InChIInChI=1S/C23H31NO3/c1-5-26-22(25)14-10-7-11-15-27-21-17-19(18-12-8-6-9-13-18)16-20(24-21)23(2,3)4/h6,8-9,12-13,16-17H,5,7,10-11,14-15H2,1-4H3
InChIKeySOVMLHFCNLSULT-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.55
Rot. Bonds9

About ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate

ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate (PubChem CID 67743403) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate
PubChem CID67743403
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(-c2ccccc2)cc(C(C)(C)C)n1
InChIInChI=1S/C23H31NO3/c1-5-26-22(25)14-10-7-11-15-27-21-17-19(18-12-8-6-9-13-18)16-20(24-21)23(2,3)4/h6,8-9,12-13,16-17H,5,7,10-11,14-15H2,1-4H3
InChIKeySOVMLHFCNLSULT-UHFFFAOYSA-N
XLogP5.55
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.55
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

ethyl 6-[4-(4-chlorophenyl)quinolin-2-yl]oxyhexanoate
CID 10453447
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 10364169
ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
CID 135932191
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
CID 10341972
ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190
ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
CID 135979317
ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
CID 18987293
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate?
The IUPAC name of ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate (CID 67743403) is ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate.
What is the SMILES notation for ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate?
The canonical SMILES for ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate is CCOC(=O)CCCCCOc1cc(-c2ccccc2)cc(C(C)(C)C)n1.
What is the InChIKey of ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate?
The InChIKey is SOVMLHFCNLSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-5-26-22(25)14-10-7-11-15-27-21-17-19(18-12-8-6-9-13-18)16-20(24-21)23(2,3)4/h6,8-9,12-13,16-17H,5,7,10-11,14-15H2,1-4H3.
What are the key properties of ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate?
ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate has a molecular weight of 369.51 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate is sourced from PubChem (CID 67743403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).