4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid

C22H25F2NO4 — CID 91970415

IUPAC4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)c1
InChIInChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-11-29-16-10-8-9-15(12-16)21(26)25-20-14-19(24)18(23)13-17(20)22(27)28/h8-10,12-14H,2-7,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyLNTLYGWYLAVRON-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.65
Rot. Bonds11

About 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid

4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid (PubChem CID 91970415) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid
PubChem CID91970415
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)c1
InChIInChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-11-29-16-10-8-9-15(12-16)21(26)25-20-14-19(24)18(23)13-17(20)22(27)28/h8-10,12-14H,2-7,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyLNTLYGWYLAVRON-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 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid (CID 91970415) is 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid is CCCCCCCCOc1cccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)c1.
What is the InChIKey of 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid?
The InChIKey is LNTLYGWYLAVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-11-29-16-10-8-9-15(12-16)21(26)25-20-14-19(24)18(23)13-17(20)22(27)28/h8-10,12-14H,2-7,11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid?
4,5-difluoro-2-[(3-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 4,5-difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 91970415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).