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

C24H19F7O3 — CID 54144926

IUPACmethyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)C1CCC2(C=C(c3cc(C(F)(F)F)ccc3C(F)(F)F)CO2)C1c1ccc(F)cc1
InChIInChI=1S/C24H19F7O3/c1-33-21(32)17-8-9-22(20(17)13-2-5-16(25)6-3-13)11-14(12-34-22)18-10-15(23(26,27)28)4-7-19(18)24(29,30)31/h2-7,10-11,17,20H,8-9,12H2,1H3
InChIKeyODRNSKOCXLXRBL-UHFFFAOYSA-N
MW488.40 g/mol
LogP6.38
Rot. Bonds3

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

methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate (PubChem CID 54144926) has the molecular formula C24H19F7O3 and a molecular weight of 488.40 g/mol. Its IUPAC name is methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate
PubChem CID54144926
Molecular FormulaC24H19F7O3
Molecular Weight488.40 g/mol
Exact Mass488.12
IUPAC Namemethyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)C1CCC2(C=C(c3cc(C(F)(F)F)ccc3C(F)(F)F)CO2)C1c1ccc(F)cc1
InChIInChI=1S/C24H19F7O3/c1-33-21(32)17-8-9-22(20(17)13-2-5-16(25)6-3-13)11-14(12-34-22)18-10-15(23(26,27)28)4-7-19(18)24(29,30)31/h2-7,10-11,17,20H,8-9,12H2,1H3
InChIKeyODRNSKOCXLXRBL-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The IUPAC name of methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate (CID 54144926) is methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate.
What is the SMILES notation for methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The canonical SMILES for methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate is COC(=O)C1CCC2(C=C(c3cc(C(F)(F)F)ccc3C(F)(F)F)CO2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The InChIKey is ODRNSKOCXLXRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7O3/c1-33-21(32)17-8-9-22(20(17)13-2-5-16(25)6-3-13)11-14(12-34-22)18-10-15(23(26,27)28)4-7-19(18)24(29,30)31/h2-7,10-11,17,20H,8-9,12H2,1H3.
What are the key properties of methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate has a molecular weight of 488.40 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate is sourced from PubChem (CID 54144926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).