4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid

C16H5F17O3 — CID 578040

IUPAC4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H5F17O3/c17-10(13(22,23)24,14(25,26)27)7(11(18,15(28,29)30)16(31,32)33)8(12(19,20)21)36-6-3-1-5(2-4-6)9(34)35/h1-4H,(H,34,35)
InChIKeyWZYJANZQIJZYAB-UHFFFAOYSA-N
MW568.18 g/mol
LogP7.25
Rot. Bonds5

About 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid

4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid (PubChem CID 578040) has the molecular formula C16H5F17O3 and a molecular weight of 568.18 g/mol. Its IUPAC name is 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid
PubChem CID578040
Molecular FormulaC16H5F17O3
Molecular Weight568.18 g/mol
Exact Mass568.00
IUPAC Name4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H5F17O3/c17-10(13(22,23)24,14(25,26)27)7(11(18,15(28,29)30)16(31,32)33)8(12(19,20)21)36-6-3-1-5(2-4-6)9(34)35/h1-4H,(H,34,35)
InChIKeyWZYJANZQIJZYAB-UHFFFAOYSA-N
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.18
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid?
The IUPAC name of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid (CID 578040) is 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid is O=C(O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid?
The InChIKey is WZYJANZQIJZYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F17O3/c17-10(13(22,23)24,14(25,26)27)7(11(18,15(28,29)30)16(31,32)33)8(12(19,20)21)36-6-3-1-5(2-4-6)9(34)35/h1-4H,(H,34,35).
What are the key properties of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid?
4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid has a molecular weight of 568.18 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic acid is sourced from PubChem (CID 578040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).