butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C38H40F6N2O8 — CID 21473189

IUPACbutyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/2C19H20F3NO4/c2*1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h2*5-10,12-13H,3-4,11H2,1-2H3
InChIKeyNQMYRKRAGZDRJS-UHFFFAOYSA-N
MW766.73 g/mol
LogP10.01
Rot. Bonds16

About butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 21473189) has the molecular formula C38H40F6N2O8 and a molecular weight of 766.73 g/mol. Its IUPAC name is butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Namebutyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID21473189
Molecular FormulaC38H40F6N2O8
Molecular Weight766.73 g/mol
Exact Mass766.27
IUPAC Namebutyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/2C19H20F3NO4/c2*1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h2*5-10,12-13H,3-4,11H2,1-2H3
InChIKeyNQMYRKRAGZDRJS-UHFFFAOYSA-N
XLogP10.01
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.73
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 21473189) is butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is NQMYRKRAGZDRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20F3NO4/c2*1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h2*5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 766.73 g/mol, XLogP of 10.01, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 21473189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).