5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid

C23H29FO3 — CID 167018510

IUPAC5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid
SMILESCCCCCCCCC(C)c1ccc(Oc2ccc(F)cc2)c(C(=O)O)c1
InChIInChI=1S/C23H29FO3/c1-3-4-5-6-7-8-9-17(2)18-10-15-22(21(16-18)23(25)26)27-20-13-11-19(24)12-14-20/h10-17H,3-9H2,1-2H3,(H,25,26)
InChIKeyUTYBOHKGRXBRFI-UHFFFAOYSA-N
MW372.48 g/mol
LogP7.17
Rot. Bonds11

About 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid

5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid (PubChem CID 167018510) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid
PubChem CID167018510
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid
SMILESCCCCCCCCC(C)c1ccc(Oc2ccc(F)cc2)c(C(=O)O)c1
InChIInChI=1S/C23H29FO3/c1-3-4-5-6-7-8-9-17(2)18-10-15-22(21(16-18)23(25)26)27-20-13-11-19(24)12-14-20/h10-17H,3-9H2,1-2H3,(H,25,26)
InChIKeyUTYBOHKGRXBRFI-UHFFFAOYSA-N
XLogP7.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
5-fluoro-2-nonoxybenzoic acid
CID 115297915
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
2-(4-fluorophenyl)nonanoic acid
CID 79434490
5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
CID 60988094
2-(4-fluorophenyl)heptanoic acid
CID 79435490
5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate
CID 164969809
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
CID 21463773
2,5-didodecoxybenzoic acid
CID 168826367
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
N-octan-2-yl-2-phenoxybenzamide
CID 4673195
4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid
CID 143190659

Frequently Asked Questions

What is the IUPAC name of 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid?
The IUPAC name of 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid (CID 167018510) is 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid.
What is the SMILES notation for 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid?
The canonical SMILES for 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid is CCCCCCCCC(C)c1ccc(Oc2ccc(F)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid?
The InChIKey is UTYBOHKGRXBRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO3/c1-3-4-5-6-7-8-9-17(2)18-10-15-22(21(16-18)23(25)26)27-20-13-11-19(24)12-14-20/h10-17H,3-9H2,1-2H3,(H,25,26).
What are the key properties of 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid?
5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid has a molecular weight of 372.48 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid is sourced from PubChem (CID 167018510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).