[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate

C24H23F3O3 — CID 54480738

IUPAC[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate
SMILESCCCC=CC(=O)Oc1ccc(C#Cc2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F3O3/c1-2-3-4-6-23(28)30-22-15-11-20(12-16-22)8-7-19-9-13-21(14-10-19)29-18-5-17-24(25,26)27/h4,6,9-16H,2-3,5,17-18H2,1H3
InChIKeyXOVBDDNNFKEICV-UHFFFAOYSA-N
MW416.44 g/mol
LogP6.07
Rot. Bonds8

About [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate

[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate (PubChem CID 54480738) has the molecular formula C24H23F3O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate
PubChem CID54480738
Molecular FormulaC24H23F3O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate
SMILESCCCC=CC(=O)Oc1ccc(C#Cc2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F3O3/c1-2-3-4-6-23(28)30-22-15-11-20(12-16-22)8-7-19-9-13-21(14-10-19)29-18-5-17-24(25,26)27/h4,6,9-16H,2-3,5,17-18H2,1H3
InChIKeyXOVBDDNNFKEICV-UHFFFAOYSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 102265301
[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate?
The IUPAC name of [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate (CID 54480738) is [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate.
What is the SMILES notation for [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate?
The canonical SMILES for [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate is CCCC=CC(=O)Oc1ccc(C#Cc2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate?
The InChIKey is XOVBDDNNFKEICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O3/c1-2-3-4-6-23(28)30-22-15-11-20(12-16-22)8-7-19-9-13-21(14-10-19)29-18-5-17-24(25,26)27/h4,6,9-16H,2-3,5,17-18H2,1H3.
What are the key properties of [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate?
[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate has a molecular weight of 416.44 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate is sourced from PubChem (CID 54480738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).