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

C20H23FO3 — CID 54109245

IUPAC4-(3-fluoro-4-heptoxyphenyl)benzoic acid
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C20H23FO3/c1-2-3-4-5-6-13-24-19-12-11-17(14-18(19)21)15-7-9-16(10-8-15)20(22)23/h7-12,14H,2-6,13H2,1H3,(H,22,23)
InChIKeyNFXNFIZOUQTFSR-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.54
Rot. Bonds9

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

4-(3-fluoro-4-heptoxyphenyl)benzoic acid (PubChem CID 54109245) has the molecular formula C20H23FO3 and a molecular weight of 330.40 g/mol. Its IUPAC name is 4-(3-fluoro-4-heptoxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-heptoxyphenyl)benzoic acid
PubChem CID54109245
Molecular FormulaC20H23FO3
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name4-(3-fluoro-4-heptoxyphenyl)benzoic acid
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C20H23FO3/c1-2-3-4-5-6-13-24-19-12-11-17(14-18(19)21)15-7-9-16(10-8-15)20(22)23/h7-12,14H,2-6,13H2,1H3,(H,22,23)
InChIKeyNFXNFIZOUQTFSR-UHFFFAOYSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.54
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-hexoxyphenyl)benzoic acid
CID 54340941
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-heptoxyphenyl)benzoic acid?
The IUPAC name of 4-(3-fluoro-4-heptoxyphenyl)benzoic acid (CID 54109245) is 4-(3-fluoro-4-heptoxyphenyl)benzoic acid.
What is the SMILES notation for 4-(3-fluoro-4-heptoxyphenyl)benzoic acid?
The canonical SMILES for 4-(3-fluoro-4-heptoxyphenyl)benzoic acid is CCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-heptoxyphenyl)benzoic acid?
The InChIKey is NFXNFIZOUQTFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3/c1-2-3-4-5-6-13-24-19-12-11-17(14-18(19)21)15-7-9-16(10-8-15)20(22)23/h7-12,14H,2-6,13H2,1H3,(H,22,23).
What are the key properties of 4-(3-fluoro-4-heptoxyphenyl)benzoic acid?
4-(3-fluoro-4-heptoxyphenyl)benzoic acid has a molecular weight of 330.40 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-heptoxyphenyl)benzoic acid is sourced from PubChem (CID 54109245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).