[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate

C26H21F3O4 — CID 102146426

IUPAC[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
SMILESCCCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H21F3O4/c1-2-3-18-31-22-12-6-19(7-13-22)4-5-20-8-14-23(15-9-20)32-25(30)21-10-16-24(17-11-21)33-26(27,28)29/h6-17H,2-3,18H2,1H3
InChIKeyYGKVRUVQUHPSIX-UHFFFAOYSA-N
MW454.44 g/mol
LogP6.38
Rot. Bonds7

About [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate

[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate (PubChem CID 102146426) has the molecular formula C26H21F3O4 and a molecular weight of 454.44 g/mol. Its IUPAC name is [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
PubChem CID102146426
Molecular FormulaC26H21F3O4
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Name[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
SMILESCCCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H21F3O4/c1-2-3-18-31-22-12-6-19(7-13-22)4-5-20-8-14-23(15-9-20)32-25(30)21-10-16-24(17-11-21)33-26(27,28)29/h6-17H,2-3,18H2,1H3
InChIKeyYGKVRUVQUHPSIX-UHFFFAOYSA-N
XLogP6.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate
CID 100965845

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate (CID 102146426) is [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate is CCCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is YGKVRUVQUHPSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O4/c1-2-3-18-31-22-12-6-19(7-13-22)4-5-20-8-14-23(15-9-20)32-25(30)21-10-16-24(17-11-21)33-26(27,28)29/h6-17H,2-3,18H2,1H3.
What are the key properties of [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate?
[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 454.44 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 102146426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).