2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate

C31H28F2N2O5 — CID 156663148

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)[O-])c(-c2c3cc(F)c(=[N+]4CCC4)cc-3oc3cc(N4CCC4)c(F)cc23)c1
InChIInChI=1S/C31H28F2N2O5/c1-31(2,3)40-30(38)17-6-7-18(29(36)37)19(12-17)28-20-13-22(32)24(34-8-4-9-34)15-26(20)39-27-16-25(35-10-5-11-35)23(33)14-21(27)28/h6-7,12-16H,4-5,8-11H2,1-3H3
InChIKeyXUGKNKFPPLRYBJ-UHFFFAOYSA-N
MW546.57 g/mol
LogP4.19
Rot. Bonds4

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate (PubChem CID 156663148) has the molecular formula C31H28F2N2O5 and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
PubChem CID156663148
Molecular FormulaC31H28F2N2O5
Molecular Weight546.57 g/mol
Exact Mass546.20
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)[O-])c(-c2c3cc(F)c(=[N+]4CCC4)cc-3oc3cc(N4CCC4)c(F)cc23)c1
InChIInChI=1S/C31H28F2N2O5/c1-31(2,3)40-30(38)17-6-7-18(29(36)37)19(12-17)28-20-13-22(32)24(34-8-4-9-34)15-26(20)39-27-16-25(35-10-5-11-35)23(33)14-21(27)28/h6-7,12-16H,4-5,8-11H2,1-3H3
InChIKeyXUGKNKFPPLRYBJ-UHFFFAOYSA-N
XLogP4.19
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate (CID 156663148) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(=O)[O-])c(-c2c3cc(F)c(=[N+]4CCC4)cc-3oc3cc(N4CCC4)c(F)cc23)c1.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate?
The InChIKey is XUGKNKFPPLRYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O5/c1-31(2,3)40-30(38)17-6-7-18(29(36)37)19(12-17)28-20-13-22(32)24(34-8-4-9-34)15-26(20)39-27-16-25(35-10-5-11-35)23(33)14-21(27)28/h6-7,12-16H,4-5,8-11H2,1-3H3.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate has a molecular weight of 546.57 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate is sourced from PubChem (CID 156663148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).