butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C20H20ClF3O4 — CID 12797877

IUPACbutyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H20ClF3O4/c1-3-4-11-26-19(25)13(2)27-15-6-8-16(9-7-15)28-18-10-5-14(12-17(18)21)20(22,23)24/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyDAKLZJMBBGSNOG-UHFFFAOYSA-N
MW416.82 g/mol
LogP6.26
Rot. Bonds8

About butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 12797877) has the molecular formula C20H20ClF3O4 and a molecular weight of 416.82 g/mol. Its IUPAC name is butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namebutyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID12797877
Molecular FormulaC20H20ClF3O4
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Namebutyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H20ClF3O4/c1-3-4-11-26-19(25)13(2)27-15-6-8-16(9-7-15)28-18-10-5-14(12-17(18)21)20(22,23)24/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyDAKLZJMBBGSNOG-UHFFFAOYSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.82
LogP ≤ 56.26
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 butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 12797877) is butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is DAKLZJMBBGSNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O4/c1-3-4-11-26-19(25)13(2)27-15-6-8-16(9-7-15)28-18-10-5-14(12-17(18)21)20(22,23)24/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 416.82 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 12797877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).