2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid

C23H30F3NO5 — CID 91970407

IUPAC2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESC/C=C\C(=C/CC(=O)Nc1ccc(OC(F)(F)F)cc1C(=O)O)OCCCCCCCC
InChIInChI=1S/C23H30F3NO5/c1-3-5-6-7-8-9-15-31-17(10-4-2)12-14-21(28)27-20-13-11-18(32-23(24,25)26)16-19(20)22(29)30/h4,10-13,16H,3,5-9,14-15H2,1-2H3,(H,27,28)(H,29,30)/b10-4-,17-12+
InChIKeyKSWMWRKXNIFDIM-VNFBYDHASA-N
MW457.49 g/mol
LogP6.45
Rot. Bonds14

About 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid

2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 91970407) has the molecular formula C23H30F3NO5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID91970407
Molecular FormulaC23H30F3NO5
Molecular Weight457.49 g/mol
Exact Mass457.21
IUPAC Name2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESC/C=C\C(=C/CC(=O)Nc1ccc(OC(F)(F)F)cc1C(=O)O)OCCCCCCCC
InChIInChI=1S/C23H30F3NO5/c1-3-5-6-7-8-9-15-31-17(10-4-2)12-14-21(28)27-20-13-11-18(32-23(24,25)26)16-19(20)22(29)30/h4,10-13,16H,3,5-9,14-15H2,1-2H3,(H,27,28)(H,29,30)/b10-4-,17-12+
InChIKeyKSWMWRKXNIFDIM-VNFBYDHASA-N
XLogP6.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid (CID 91970407) is 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid is C/C=C\C(=C/CC(=O)Nc1ccc(OC(F)(F)F)cc1C(=O)O)OCCCCCCCC.
What is the InChIKey of 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is KSWMWRKXNIFDIM-VNFBYDHASA-N. The full InChI is InChI=1S/C23H30F3NO5/c1-3-5-6-7-8-9-15-31-17(10-4-2)12-14-21(28)27-20-13-11-18(32-23(24,25)26)16-19(20)22(29)30/h4,10-13,16H,3,5-9,14-15H2,1-2H3,(H,27,28)(H,29,30)/b10-4-,17-12+.
What are the key properties of 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 457.49 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 91970407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).