[15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate

C35H24F2NO6+ — CID 71532033

IUPAC[15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate
SMILESCOc1ccc2c(c[n+]3c4c2ccc2c(OC(=O)c5ccc(F)cc5)c(OC(=O)c5ccc(F)cc5)cc(c24)CC3)c1OC
InChIInChI=1S/C35H24F2NO6/c1-41-28-14-13-24-25-11-12-26-30-21(15-16-38(31(25)30)18-27(24)32(28)42-2)17-29(43-34(39)19-3-7-22(36)8-4-19)33(26)44-35(40)20-5-9-23(37)10-6-20/h3-14,17-18H,15-16H2,1-2H3/q+1
InChIKeyQFKJYZBGJSBOLN-UHFFFAOYSA-N
MW592.57 g/mol
LogP6.72
Rot. Bonds6

About [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate

[15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate (PubChem CID 71532033) has the molecular formula C35H24F2NO6+ and a molecular weight of 592.57 g/mol. Its IUPAC name is [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate
PubChem CID71532033
Molecular FormulaC35H24F2NO6+
Molecular Weight592.57 g/mol
Exact Mass592.16
IUPAC Name[15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate
SMILESCOc1ccc2c(c[n+]3c4c2ccc2c(OC(=O)c5ccc(F)cc5)c(OC(=O)c5ccc(F)cc5)cc(c24)CC3)c1OC
InChIInChI=1S/C35H24F2NO6/c1-41-28-14-13-24-25-11-12-26-30-21(15-16-38(31(25)30)18-27(24)32(28)42-2)17-29(43-34(39)19-3-7-22(36)8-4-19)33(26)44-35(40)20-5-9-23(37)10-6-20/h3-14,17-18H,15-16H2,1-2H3/q+1
InChIKeyQFKJYZBGJSBOLN-UHFFFAOYSA-N
XLogP6.72
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate?
The IUPAC name of [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate (CID 71532033) is [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate.
What is the SMILES notation for [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate?
The canonical SMILES for [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate is COc1ccc2c(c[n+]3c4c2ccc2c(OC(=O)c5ccc(F)cc5)c(OC(=O)c5ccc(F)cc5)cc(c24)CC3)c1OC.
What is the InChIKey of [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate?
The InChIKey is QFKJYZBGJSBOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2NO6/c1-41-28-14-13-24-25-11-12-26-30-21(15-16-38(31(25)30)18-27(24)32(28)42-2)17-29(43-34(39)19-3-7-22(36)8-4-19)33(26)44-35(40)20-5-9-23(37)10-6-20/h3-14,17-18H,15-16H2,1-2H3/q+1.
What are the key properties of [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate?
[15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate has a molecular weight of 592.57 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate is sourced from PubChem (CID 71532033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).