1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene

C24H37FO2 — CID 170688773

IUPAC1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene
SMILESCC(C)OCCCOCCCCCCCCCCC#Cc1ccc(F)cc1
InChIInChI=1S/C24H37FO2/c1-22(2)27-21-13-20-26-19-12-10-8-6-4-3-5-7-9-11-14-23-15-17-24(25)18-16-23/h15-18,22H,3-10,12-13,19-21H2,1-2H3
InChIKeyGASBUWFWNOUONK-UHFFFAOYSA-N
MW376.56 g/mol
LogP6.52
Rot. Bonds15

About 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene

1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene (PubChem CID 170688773) has the molecular formula C24H37FO2 and a molecular weight of 376.56 g/mol. Its IUPAC name is 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene
PubChem CID170688773
Molecular FormulaC24H37FO2
Molecular Weight376.56 g/mol
Exact Mass376.28
IUPAC Name1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene
SMILESCC(C)OCCCOCCCCCCCCCCC#Cc1ccc(F)cc1
InChIInChI=1S/C24H37FO2/c1-22(2)27-21-13-20-26-19-12-10-8-6-4-3-5-7-9-11-14-23-15-17-24(25)18-16-23/h15-18,22H,3-10,12-13,19-21H2,1-2H3
InChIKeyGASBUWFWNOUONK-UHFFFAOYSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene?
The IUPAC name of 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene (CID 170688773) is 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene?
The canonical SMILES for 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene is CC(C)OCCCOCCCCCCCCCCC#Cc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene?
The InChIKey is GASBUWFWNOUONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FO2/c1-22(2)27-21-13-20-26-19-12-10-8-6-4-3-5-7-9-11-14-23-15-17-24(25)18-16-23/h15-18,22H,3-10,12-13,19-21H2,1-2H3.
What are the key properties of 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene?
1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene has a molecular weight of 376.56 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene is sourced from PubChem (CID 170688773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).