4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

C22H19F3NO3+ — CID 2013226

IUPAC4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(ccc2c2c1CCC2)OC[NH+](Cc1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)14-4-1-3-13(9-14)10-26-11-18-19(28-12-26)8-7-16-15-5-2-6-17(15)21(27)29-20(16)18/h1,3-4,7-9H,2,5-6,10-12H2/p+1
InChIKeyOPJCMRCAYLYCLG-UHFFFAOYSA-O
MW402.39 g/mol
LogP3.24
Rot. Bonds2

About 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (PubChem CID 2013226) has the molecular formula C22H19F3NO3+ and a molecular weight of 402.39 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
PubChem CID2013226
Molecular FormulaC22H19F3NO3+
Molecular Weight402.39 g/mol
Exact Mass402.13
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(ccc2c2c1CCC2)OC[NH+](Cc1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)14-4-1-3-13(9-14)10-26-11-18-19(28-12-26)8-7-16-15-5-2-6-17(15)21(27)29-20(16)18/h1,3-4,7-9H,2,5-6,10-12H2/p+1
InChIKeyOPJCMRCAYLYCLG-UHFFFAOYSA-O
XLogP3.24
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (CID 2013226) is 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one is O=c1oc2c3c(ccc2c2c1CCC2)OC[NH+](Cc1cccc(C(F)(F)F)c1)C3.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The InChIKey is OPJCMRCAYLYCLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F3NO3/c23-22(24,25)14-4-1-3-13(9-14)10-26-11-18-19(28-12-26)8-7-16-15-5-2-6-17(15)21(27)29-20(16)18/h1,3-4,7-9H,2,5-6,10-12H2/p+1.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one has a molecular weight of 402.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one is sourced from PubChem (CID 2013226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).