[5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate

C23H16F3NO6S — CID 59354834

IUPAC[5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate
SMILESO=C1OC2(CC2)C(OS(=O)(=O)C(F)(F)F)=C1c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C23H16F3NO6S/c24-23(25,26)34(29,30)33-20-19(21(28)32-22(20)11-12-22)15-6-9-17(10-7-15)31-13-16-8-5-14-3-1-2-4-18(14)27-16/h1-10H,11-13H2
InChIKeyCRNGCNGKLFJZOG-UHFFFAOYSA-N
MW491.44 g/mol
LogP4.48
Rot. Bonds6

About [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate

[5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate (PubChem CID 59354834) has the molecular formula C23H16F3NO6S and a molecular weight of 491.44 g/mol. Its IUPAC name is [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate
PubChem CID59354834
Molecular FormulaC23H16F3NO6S
Molecular Weight491.44 g/mol
Exact Mass491.07
IUPAC Name[5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate
SMILESO=C1OC2(CC2)C(OS(=O)(=O)C(F)(F)F)=C1c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C23H16F3NO6S/c24-23(25,26)34(29,30)33-20-19(21(28)32-22(20)11-12-22)15-6-9-17(10-7-15)31-13-16-8-5-14-3-1-2-4-18(14)27-16/h1-10H,11-13H2
InChIKeyCRNGCNGKLFJZOG-UHFFFAOYSA-N
XLogP4.48
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile
CID 44595311
5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 59354772
5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 130404190
4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexan-1-ol
CID 10698227
2-[1-[4-(quinolin-2-ylmethoxy)phenyl]cycloheptyl]acetic acid
CID 57179781
CID 67726997
CID 67726997
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
8-[2-[4-(quinolin-2-ylmethoxy)phenyl]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 160647082
methyl 1-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentane-1-carboxylate
CID 15052569
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584

Frequently Asked Questions

What is the IUPAC name of [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate?
The IUPAC name of [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate (CID 59354834) is [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate is O=C1OC2(CC2)C(OS(=O)(=O)C(F)(F)F)=C1c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate?
The InChIKey is CRNGCNGKLFJZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO6S/c24-23(25,26)34(29,30)33-20-19(21(28)32-22(20)11-12-22)15-6-9-17(10-7-15)31-13-16-8-5-14-3-1-2-4-18(14)27-16/h1-10H,11-13H2.
What are the key properties of [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate?
[5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate has a molecular weight of 491.44 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59354834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).