methyl 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]oxybenzoate

C17H7F17O3 — CID 4133302

IUPACmethyl 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]oxybenzoate
SMILESCOC(=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/C17H7F17O3/c1-36-10(35)6-2-4-7(5-3-6)37-9(13(20,21)22)8(11(18,14(23,24)25)15(26,27)28)12(19,16(29,30)31)17(32,33)34/h2-5H,1H3
InChIKeyIQHBQABYZVSJRR-UHFFFAOYSA-N
MW582.21 g/mol
LogP7.33
Rot. Bonds5

About methyl 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]oxybenzoate

methyl 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]oxybenzoate (PubChem CID 4133302) has the molecular formula C17H7F17O3 and a molecular weight of 582.21 g/mol. Its IUPAC name is methyl 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]oxybenzoate.

Molecular Properties

Compound Namemethyl 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]oxybenzoate
PubChem CID4133302
Molecular FormulaC17H7F17O3
Molecular Weight582.21 g/mol
Exact Mass582.01
IUPAC Namemethyl 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]oxybenzoate
SMILESCOC(=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/C17H7F17O3/c1-36-10(35)6-2-4-7(5-3-6)37-9(13(20,21)22)8(11(18,14(23,24)25)15(26,27)28)12(19,16(29,30)31)17(32,33)34/h2-5H,1H3
InChIKeyIQHBQABYZVSJRR-UHFFFAOYSA-N
XLogP7.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.21
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 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]oxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]oxybenzoate?
The IUPAC name of methyl 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]oxybenzoate (CID 4133302) is methyl 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]oxybenzoate.
What is the SMILES notation for methyl 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]oxybenzoate?
The canonical SMILES for methyl 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]oxybenzoate is COC(=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 methyl 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]oxybenzoate?
The InChIKey is IQHBQABYZVSJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F17O3/c1-36-10(35)6-2-4-7(5-3-6)37-9(13(20,21)22)8(11(18,14(23,24)25)15(26,27)28)12(19,16(29,30)31)17(32,33)34/h2-5H,1H3.
What are the key properties of methyl 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]oxybenzoate?
methyl 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]oxybenzoate has a molecular weight of 582.21 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]oxybenzoate is sourced from PubChem (CID 4133302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).