4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid

C23H25FO2 — CID 142655088

IUPAC4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid
SMILESCCCCCCCCC#Cc1cc(F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H25FO2/c1-2-3-4-5-6-7-8-9-10-20-17-21(24)15-16-22(20)18-11-13-19(14-12-18)23(25)26/h11-17H,2-8H2,1H3,(H,25,26)
InChIKeyLWXCXKQWCNMKCY-UHFFFAOYSA-N
MW352.45 g/mol
LogP6.29
Rot. Bonds8

About 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid

4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid (PubChem CID 142655088) has the molecular formula C23H25FO2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid
PubChem CID142655088
Molecular FormulaC23H25FO2
Molecular Weight352.45 g/mol
Exact Mass352.18
IUPAC Name4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid
SMILESCCCCCCCCC#Cc1cc(F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H25FO2/c1-2-3-4-5-6-7-8-9-10-20-17-21(24)15-16-22(20)18-11-13-19(14-12-18)23(25)26/h11-17H,2-8H2,1H3,(H,25,26)
InChIKeyLWXCXKQWCNMKCY-UHFFFAOYSA-N
XLogP6.29
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 ≤ 56.29
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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Related Compounds

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CID 42644255
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tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
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4-(2-decyl-4-hydroxyphenyl)benzoic acid
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4-hex-1-ynyl-3-methoxybenzoic acid
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CID 138968020
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Frequently Asked Questions

What is the IUPAC name of 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid?
The IUPAC name of 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid (CID 142655088) is 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid.
What is the SMILES notation for 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid?
The canonical SMILES for 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid is CCCCCCCCC#Cc1cc(F)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid?
The InChIKey is LWXCXKQWCNMKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO2/c1-2-3-4-5-6-7-8-9-10-20-17-21(24)15-16-22(20)18-11-13-19(14-12-18)23(25)26/h11-17H,2-8H2,1H3,(H,25,26).
What are the key properties of 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid?
4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid has a molecular weight of 352.45 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid is sourced from PubChem (CID 142655088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).