2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid

C20H17F3O5 — CID 143162106

IUPAC2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid
SMILESC#CCCCOC(Oc1cccc(-c2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C20H17F3O5/c1-2-3-4-12-26-19(18(24)25)27-17-7-5-6-15(13-17)14-8-10-16(11-9-14)28-20(21,22)23/h1,5-11,13,19H,3-4,12H2,(H,24,25)
InChIKeyZUMMGYUKDNBHAF-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.47
Rot. Bonds9

About 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid

2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid (PubChem CID 143162106) has the molecular formula C20H17F3O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid
PubChem CID143162106
Molecular FormulaC20H17F3O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid
SMILESC#CCCCOC(Oc1cccc(-c2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C20H17F3O5/c1-2-3-4-12-26-19(18(24)25)27-17-7-5-6-15(13-17)14-8-10-16(11-9-14)28-20(21,22)23/h1,5-11,13,19H,3-4,12H2,(H,24,25)
InChIKeyZUMMGYUKDNBHAF-UHFFFAOYSA-N
XLogP4.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232
1-(3-methyl-1-phenylbutoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 141128245
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
2-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 122534355
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl] acetate
CID 162602245
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219121
2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
CID 25062184
2-[2-chloro-5-[3-(trifluoromethoxy)phenyl]phenyl]-2-hydroxyacetic acid
CID 118807477

Frequently Asked Questions

What is the IUPAC name of 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid (CID 143162106) is 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid is C#CCCCOC(Oc1cccc(-c2ccc(OC(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid?
The InChIKey is ZUMMGYUKDNBHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O5/c1-2-3-4-12-26-19(18(24)25)27-17-7-5-6-15(13-17)14-8-10-16(11-9-14)28-20(21,22)23/h1,5-11,13,19H,3-4,12H2,(H,24,25).
What are the key properties of 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid?
2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid has a molecular weight of 394.35 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 143162106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).