[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate

C29H27F3O3 — CID 102146424

IUPAC[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
SMILESCCCCCCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H27F3O3/c1-2-3-4-5-6-21-34-26-17-9-22(10-18-26)7-8-23-11-19-27(20-12-23)35-28(33)24-13-15-25(16-14-24)29(30,31)32/h9-20H,2-6,21H2,1H3
InChIKeyMUVCVXPDGFOUKF-UHFFFAOYSA-N
MW480.53 g/mol
LogP7.67
Rot. Bonds9

About [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate

[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 102146424) has the molecular formula C29H27F3O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
PubChem CID102146424
Molecular FormulaC29H27F3O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
SMILESCCCCCCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H27F3O3/c1-2-3-4-5-6-21-34-26-17-9-22(10-18-26)7-8-23-11-19-27(20-12-23)35-28(33)24-13-15-25(16-14-24)29(30,31)32/h9-20H,2-6,21H2,1H3
InChIKeyMUVCVXPDGFOUKF-UHFFFAOYSA-N
XLogP7.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426
(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
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 102265301

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate (CID 102146424) is [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate is CCCCCCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is MUVCVXPDGFOUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O3/c1-2-3-4-5-6-21-34-26-17-9-22(10-18-26)7-8-23-11-19-27(20-12-23)35-28(33)24-13-15-25(16-14-24)29(30,31)32/h9-20H,2-6,21H2,1H3.
What are the key properties of [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate?
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 480.53 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 102146424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).