[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate

C24H17F3O3 — CID 101068820

IUPAC[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
SMILESCCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(F)cc3)cc2)c(F)c1F
InChIInChI=1S/C24H17F3O3/c1-2-15-29-21-14-9-17(22(26)23(21)27)6-3-16-4-12-20(13-5-16)30-24(28)18-7-10-19(25)11-8-18/h4-5,7-14H,2,15H2,1H3
InChIKeyQDLMHSNACKPYRS-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.51
Rot. Bonds5

About [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate

[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate (PubChem CID 101068820) has the molecular formula C24H17F3O3 and a molecular weight of 410.39 g/mol. Its IUPAC name is [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
PubChem CID101068820
Molecular FormulaC24H17F3O3
Molecular Weight410.39 g/mol
Exact Mass410.11
IUPAC Name[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
SMILESCCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(F)cc3)cc2)c(F)c1F
InChIInChI=1S/C24H17F3O3/c1-2-15-29-21-14-9-17(22(26)23(21)27)6-3-16-4-12-20(13-5-16)30-24(28)18-7-10-19(25)11-8-18/h4-5,7-14H,2,15H2,1H3
InChIKeyQDLMHSNACKPYRS-UHFFFAOYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate
CID 101148932
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate (CID 101068820) is [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate is CCCOc1ccc(C#Cc2ccc(OC(=O)c3ccc(F)cc3)cc2)c(F)c1F.
What is the InChIKey of [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate?
The InChIKey is QDLMHSNACKPYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O3/c1-2-15-29-21-14-9-17(22(26)23(21)27)6-3-16-4-12-20(13-5-16)30-24(28)18-7-10-19(25)11-8-18/h4-5,7-14H,2,15H2,1H3.
What are the key properties of [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate?
[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate has a molecular weight of 410.39 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 101068820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).