(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate

C29H27F3O3 — CID 102018013

IUPAC(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C29H27F3O3/c1-2-3-4-5-6-7-18-34-24-16-12-22(13-17-24)9-8-21-10-14-23(15-11-21)29(33)35-25-19-26(30)28(32)27(31)20-25/h10-17,19-20H,2-7,18H2,1H3
InChIKeyDTJFGQTURWORPA-UHFFFAOYSA-N
MW480.53 g/mol
LogP7.46
Rot. Bonds10

About (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate

(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate (PubChem CID 102018013) has the molecular formula C29H27F3O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
PubChem CID102018013
Molecular FormulaC29H27F3O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C29H27F3O3/c1-2-3-4-5-6-7-18-34-24-16-12-22(13-17-24)9-8-21-10-14-23(15-11-21)29(33)35-25-19-26(30)28(32)27(31)20-25/h10-17,19-20H,2-7,18H2,1H3
InChIKeyDTJFGQTURWORPA-UHFFFAOYSA-N
XLogP7.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
CID 102373137
(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
CID 102018045
(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 102018022
[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373127
[2,6-difluoro-4-[2-(4-nonoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373130
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate (CID 102018013) is (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate is CCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate?
The InChIKey is DTJFGQTURWORPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O3/c1-2-3-4-5-6-7-18-34-24-16-12-22(13-17-24)9-8-21-10-14-23(15-11-21)29(33)35-25-19-26(30)28(32)27(31)20-25/h10-17,19-20H,2-7,18H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate?
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate has a molecular weight of 480.53 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 102018013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).