8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid

C21H22FNO2 — CID 153425496

IUPAC8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid
SMILES[C-]#[N+]c1ccc(-c2ccc(CCCCCCCC(=O)O)cc2F)cc1
InChIInChI=1S/C21H22FNO2/c1-23-18-12-10-17(11-13-18)19-14-9-16(15-20(19)22)7-5-3-2-4-6-8-21(24)25/h9-15H,2-8H2,(H,24,25)
InChIKeySUSYQRIOXSJZRT-UHFFFAOYSA-N
MW339.41 g/mol
LogP6.01
Rot. Bonds9

About 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid

8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid (PubChem CID 153425496) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid.

Molecular Properties

Compound Name8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid
PubChem CID153425496
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid
SMILES[C-]#[N+]c1ccc(-c2ccc(CCCCCCCC(=O)O)cc2F)cc1
InChIInChI=1S/C21H22FNO2/c1-23-18-12-10-17(11-13-18)19-14-9-16(15-20(19)22)7-5-3-2-4-6-8-21(24)25/h9-15H,2-8H2,(H,24,25)
InChIKeySUSYQRIOXSJZRT-UHFFFAOYSA-N
XLogP6.01
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid?
The IUPAC name of 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid (CID 153425496) is 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid.
What is the SMILES notation for 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid?
The canonical SMILES for 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid is [C-]#[N+]c1ccc(-c2ccc(CCCCCCCC(=O)O)cc2F)cc1.
What is the InChIKey of 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid?
The InChIKey is SUSYQRIOXSJZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-23-18-12-10-17(11-13-18)19-14-9-16(15-20(19)22)7-5-3-2-4-6-8-21(24)25/h9-15H,2-8H2,(H,24,25).
What are the key properties of 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid?
8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid has a molecular weight of 339.41 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-(4-isocyanophenyl)phenyl]octanoic acid is sourced from PubChem (CID 153425496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).