5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid

C22H30FNO4 — CID 91970404

IUPAC5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid
SMILESC=CCC(/C=C/C(=O)Nc1ccc(F)cc1C(=O)O)OCCCCCCCC
InChIInChI=1S/C22H30FNO4/c1-3-5-6-7-8-9-15-28-18(10-4-2)12-14-21(25)24-20-13-11-17(23)16-19(20)22(26)27/h4,11-14,16,18H,2-3,5-10,15H2,1H3,(H,24,25)(H,26,27)/b14-12+
InChIKeyAFIJSKZSKGWIKO-WYMLVPIESA-N
MW391.48 g/mol
LogP5.34
Rot. Bonds14

About 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid

5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid (PubChem CID 91970404) has the molecular formula C22H30FNO4 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid
PubChem CID91970404
Molecular FormulaC22H30FNO4
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid
SMILESC=CCC(/C=C/C(=O)Nc1ccc(F)cc1C(=O)O)OCCCCCCCC
InChIInChI=1S/C22H30FNO4/c1-3-5-6-7-8-9-15-28-18(10-4-2)12-14-21(25)24-20-13-11-17(23)16-19(20)22(26)27/h4,11-14,16,18H,2-3,5-10,15H2,1H3,(H,24,25)(H,26,27)/b14-12+
InChIKeyAFIJSKZSKGWIKO-WYMLVPIESA-N
XLogP5.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid (CID 91970404) is 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid is C=CCC(/C=C/C(=O)Nc1ccc(F)cc1C(=O)O)OCCCCCCCC.
What is the InChIKey of 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid?
The InChIKey is AFIJSKZSKGWIKO-WYMLVPIESA-N. The full InChI is InChI=1S/C22H30FNO4/c1-3-5-6-7-8-9-15-28-18(10-4-2)12-14-21(25)24-20-13-11-17(23)16-19(20)22(26)27/h4,11-14,16,18H,2-3,5-10,15H2,1H3,(H,24,25)(H,26,27)/b14-12+.
What are the key properties of 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid?
5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid has a molecular weight of 391.48 g/mol, XLogP of 5.34, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid is sourced from PubChem (CID 91970404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).