5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid

C22H25F2NO4 — CID 91970416

IUPAC5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1ccc(F)c(C(=O)Nc2ccc(F)cc2C(=O)O)c1
InChIInChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-12-29-16-9-10-19(24)17(14-16)21(26)25-20-11-8-15(23)13-18(20)22(27)28/h8-11,13-14H,2-7,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyNDAMJVLSZNWFAC-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.65
Rot. Bonds11

About 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid

5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid (PubChem CID 91970416) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid
PubChem CID91970416
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1ccc(F)c(C(=O)Nc2ccc(F)cc2C(=O)O)c1
InChIInChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-12-29-16-9-10-19(24)17(14-16)21(26)25-20-11-8-15(23)13-18(20)22(27)28/h8-11,13-14H,2-7,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyNDAMJVLSZNWFAC-UHFFFAOYSA-N
XLogP5.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid (CID 91970416) is 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid is CCCCCCCCOc1ccc(F)c(C(=O)Nc2ccc(F)cc2C(=O)O)c1.
What is the InChIKey of 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid?
The InChIKey is NDAMJVLSZNWFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-12-29-16-9-10-19(24)17(14-16)21(26)25-20-11-8-15(23)13-18(20)22(27)28/h8-11,13-14H,2-7,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid?
5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid has a molecular weight of 405.44 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 91970416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).