4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid

C23H25FO2 — CID 142655092

IUPAC4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid
SMILESCCCCCCCC(F)C#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H25FO2/c1-2-3-4-5-6-7-22(24)17-10-18-8-11-19(12-9-18)20-13-15-21(16-14-20)23(25)26/h8-9,11-16,22H,2-7H2,1H3,(H,25,26)
InChIKeyPVPXQKQJHHIJJK-UHFFFAOYSA-N
MW352.45 g/mol
LogP6.10
Rot. Bonds8

About 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid

4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid (PubChem CID 142655092) has the molecular formula C23H25FO2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid
PubChem CID142655092
Molecular FormulaC23H25FO2
Molecular Weight352.45 g/mol
Exact Mass352.18
IUPAC Name4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid
SMILESCCCCCCCC(F)C#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H25FO2/c1-2-3-4-5-6-7-22(24)17-10-18-8-11-19(12-9-18)20-13-15-21(16-14-20)23(25)26/h8-9,11-16,22H,2-7H2,1H3,(H,25,26)
InChIKeyPVPXQKQJHHIJJK-UHFFFAOYSA-N
XLogP6.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid (CID 142655092) is 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid is CCCCCCCC(F)C#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid?
The InChIKey is PVPXQKQJHHIJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO2/c1-2-3-4-5-6-7-22(24)17-10-18-8-11-19(12-9-18)20-13-15-21(16-14-20)23(25)26/h8-9,11-16,22H,2-7H2,1H3,(H,25,26).
What are the key properties of 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid?
4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid has a molecular weight of 352.45 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid is sourced from PubChem (CID 142655092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).