methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate

C26H26F4O3 — CID 54537603

IUPACmethyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)C1CCC2(C=C(c3cc(C(F)(F)F)ccc3C(C)C)CO2)C1c1ccc(F)cc1
InChIInChI=1S/C26H26F4O3/c1-15(2)20-9-6-18(26(28,29)30)12-22(20)17-13-25(33-14-17)11-10-21(24(31)32-3)23(25)16-4-7-19(27)8-5-16/h4-9,12-13,15,21,23H,10-11,14H2,1-3H3
InChIKeyZAXBXUIMHSYSFG-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.49
Rot. Bonds4

About methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate

methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate (PubChem CID 54537603) has the molecular formula C26H26F4O3 and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
PubChem CID54537603
Molecular FormulaC26H26F4O3
Molecular Weight462.48 g/mol
Exact Mass462.18
IUPAC Namemethyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)C1CCC2(C=C(c3cc(C(F)(F)F)ccc3C(C)C)CO2)C1c1ccc(F)cc1
InChIInChI=1S/C26H26F4O3/c1-15(2)20-9-6-18(26(28,29)30)12-22(20)17-13-25(33-14-17)11-10-21(24(31)32-3)23(25)16-4-7-19(27)8-5-16/h4-9,12-13,15,21,23H,10-11,14H2,1-3H3
InChIKeyZAXBXUIMHSYSFG-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The IUPAC name of methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate (CID 54537603) is methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate.
What is the SMILES notation for methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The canonical SMILES for methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate is COC(=O)C1CCC2(C=C(c3cc(C(F)(F)F)ccc3C(C)C)CO2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The InChIKey is ZAXBXUIMHSYSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O3/c1-15(2)20-9-6-18(26(28,29)30)12-22(20)17-13-25(33-14-17)11-10-21(24(31)32-3)23(25)16-4-7-19(27)8-5-16/h4-9,12-13,15,21,23H,10-11,14H2,1-3H3.
What are the key properties of methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate is sourced from PubChem (CID 54537603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).