2-fluoro-4-(4-nonoxyphenyl)benzoic acid

C22H27FO3 — CID 56621953

IUPAC2-fluoro-4-(4-nonoxyphenyl)benzoic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C22H27FO3/c1-2-3-4-5-6-7-8-15-26-19-12-9-17(10-13-19)18-11-14-20(22(24)25)21(23)16-18/h9-14,16H,2-8,15H2,1H3,(H,24,25)
InChIKeyHGNFRIHKXCJEIG-UHFFFAOYSA-N
MW358.45 g/mol
LogP6.32
Rot. Bonds11

About 2-fluoro-4-(4-nonoxyphenyl)benzoic acid

2-fluoro-4-(4-nonoxyphenyl)benzoic acid (PubChem CID 56621953) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-fluoro-4-(4-nonoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-nonoxyphenyl)benzoic acid
PubChem CID56621953
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name2-fluoro-4-(4-nonoxyphenyl)benzoic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C22H27FO3/c1-2-3-4-5-6-7-8-15-26-19-12-9-17(10-13-19)18-11-14-20(22(24)25)21(23)16-18/h9-14,16H,2-8,15H2,1H3,(H,24,25)
InChIKeyHGNFRIHKXCJEIG-UHFFFAOYSA-N
XLogP6.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 56.32
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

2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
CID 139786123
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid
CID 19933694
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
4-decoxy-2-hexoxybenzoic acid
CID 141156533
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
CID 170887023
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
methyl 2-fluoro-4-octoxybenzoate
CID 59683755

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-nonoxyphenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-nonoxyphenyl)benzoic acid (CID 56621953) is 2-fluoro-4-(4-nonoxyphenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-nonoxyphenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-nonoxyphenyl)benzoic acid is CCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-(4-nonoxyphenyl)benzoic acid?
The InChIKey is HGNFRIHKXCJEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3/c1-2-3-4-5-6-7-8-15-26-19-12-9-17(10-13-19)18-11-14-20(22(24)25)21(23)16-18/h9-14,16H,2-8,15H2,1H3,(H,24,25).
What are the key properties of 2-fluoro-4-(4-nonoxyphenyl)benzoic acid?
2-fluoro-4-(4-nonoxyphenyl)benzoic acid has a molecular weight of 358.45 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-nonoxyphenyl)benzoic acid is sourced from PubChem (CID 56621953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).