butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C20H17F7O4 — CID 4263643

IUPACbutyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C20H17F7O4/c1-3-4-9-29-19(28)10(2)30-11-5-7-12(8-6-11)31-18-16(23)14(21)13(20(25,26)27)15(22)17(18)24/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPXCHNNBTCPVBQK-UHFFFAOYSA-N
MW454.34 g/mol
LogP6.16
Rot. Bonds8

About butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 4263643) has the molecular formula C20H17F7O4 and a molecular weight of 454.34 g/mol. Its IUPAC name is butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namebutyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID4263643
Molecular FormulaC20H17F7O4
Molecular Weight454.34 g/mol
Exact Mass454.10
IUPAC Namebutyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C20H17F7O4/c1-3-4-9-29-19(28)10(2)30-11-5-7-12(8-6-11)31-18-16(23)14(21)13(20(25,26)27)15(22)17(18)24/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPXCHNNBTCPVBQK-UHFFFAOYSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.34
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
CID 88640269
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
1-[4-[1-[4-[1,1-bis[4-[1,1-bis[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethyl]phenyl]ethyl]phenyl]-1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethyl]phenoxy]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 155045911
2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
CID 146526270
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
2-[(2R)-2-(4-aminophenoxy)propanoyl]oxyethyl (2R)-2-(4-aminophenoxy)propanoate
CID 124562471
pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
CID 7672790
ethyl 2-[4-(2,6-dichloro-3-methylphenoxy)phenoxy]propanoate
CID 11245621

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 4263643) is butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CCCCOC(=O)C(C)Oc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is PXCHNNBTCPVBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7O4/c1-3-4-9-29-19(28)10(2)30-11-5-7-12(8-6-11)31-18-16(23)14(21)13(20(25,26)27)15(22)17(18)24/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 454.34 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 4263643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).