4-(4-decoxyphenyl)-3-fluorobenzoic acid

C23H29FO3 — CID 15156905

IUPAC4-(4-decoxyphenyl)-3-fluorobenzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C23H29FO3/c1-2-3-4-5-6-7-8-9-16-27-20-13-10-18(11-14-20)21-15-12-19(23(25)26)17-22(21)24/h10-15,17H,2-9,16H2,1H3,(H,25,26)
InChIKeyLXTQQCAUJMFTGK-UHFFFAOYSA-N
MW372.48 g/mol
LogP6.71
Rot. Bonds12

About 4-(4-decoxyphenyl)-3-fluorobenzoic acid

4-(4-decoxyphenyl)-3-fluorobenzoic acid (PubChem CID 15156905) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is 4-(4-decoxyphenyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(4-decoxyphenyl)-3-fluorobenzoic acid
PubChem CID15156905
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name4-(4-decoxyphenyl)-3-fluorobenzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C23H29FO3/c1-2-3-4-5-6-7-8-9-16-27-20-13-10-18(11-14-20)21-15-12-19(23(25)26)17-22(21)24/h10-15,17H,2-9,16H2,1H3,(H,25,26)
InChIKeyLXTQQCAUJMFTGK-UHFFFAOYSA-N
XLogP6.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
ethane;4-octoxybenzoic acid
CID 144740890
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102018098
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091

Frequently Asked Questions

What is the IUPAC name of 4-(4-decoxyphenyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(4-decoxyphenyl)-3-fluorobenzoic acid (CID 15156905) is 4-(4-decoxyphenyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(4-decoxyphenyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(4-decoxyphenyl)-3-fluorobenzoic acid is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1.
What is the InChIKey of 4-(4-decoxyphenyl)-3-fluorobenzoic acid?
The InChIKey is LXTQQCAUJMFTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO3/c1-2-3-4-5-6-7-8-9-16-27-20-13-10-18(11-14-20)21-15-12-19(23(25)26)17-22(21)24/h10-15,17H,2-9,16H2,1H3,(H,25,26).
What are the key properties of 4-(4-decoxyphenyl)-3-fluorobenzoic acid?
4-(4-decoxyphenyl)-3-fluorobenzoic acid has a molecular weight of 372.48 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decoxyphenyl)-3-fluorobenzoic acid is sourced from PubChem (CID 15156905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).