4-(3-fluoro-4-hexoxyphenyl)benzoic acid

C19H21FO3 — CID 54340941

IUPAC4-(3-fluoro-4-hexoxyphenyl)benzoic acid
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C19H21FO3/c1-2-3-4-5-12-23-18-11-10-16(13-17(18)20)14-6-8-15(9-7-14)19(21)22/h6-11,13H,2-5,12H2,1H3,(H,21,22)
InChIKeyTYXINVPAGHYZLZ-UHFFFAOYSA-N
MW316.37 g/mol
LogP5.15
Rot. Bonds8

About 4-(3-fluoro-4-hexoxyphenyl)benzoic acid

4-(3-fluoro-4-hexoxyphenyl)benzoic acid (PubChem CID 54340941) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-(3-fluoro-4-hexoxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-hexoxyphenyl)benzoic acid
PubChem CID54340941
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name4-(3-fluoro-4-hexoxyphenyl)benzoic acid
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C19H21FO3/c1-2-3-4-5-12-23-18-11-10-16(13-17(18)20)14-6-8-15(9-7-14)19(21)22/h6-11,13H,2-5,12H2,1H3,(H,21,22)
InChIKeyTYXINVPAGHYZLZ-UHFFFAOYSA-N
XLogP5.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.37
LogP ≤ 55.15
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

4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
CID 54468783
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
3,4-di(tridecoxy)benzoic acid
CID 66940296
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
4-(3-acetamido-4-octoxyphenyl)benzoic acid
CID 22131797
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-hexoxyphenyl)benzoic acid?
The IUPAC name of 4-(3-fluoro-4-hexoxyphenyl)benzoic acid (CID 54340941) is 4-(3-fluoro-4-hexoxyphenyl)benzoic acid.
What is the SMILES notation for 4-(3-fluoro-4-hexoxyphenyl)benzoic acid?
The canonical SMILES for 4-(3-fluoro-4-hexoxyphenyl)benzoic acid is CCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-hexoxyphenyl)benzoic acid?
The InChIKey is TYXINVPAGHYZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3/c1-2-3-4-5-12-23-18-11-10-16(13-17(18)20)14-6-8-15(9-7-14)19(21)22/h6-11,13H,2-5,12H2,1H3,(H,21,22).
What are the key properties of 4-(3-fluoro-4-hexoxyphenyl)benzoic acid?
4-(3-fluoro-4-hexoxyphenyl)benzoic acid has a molecular weight of 316.37 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-hexoxyphenyl)benzoic acid is sourced from PubChem (CID 54340941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).