2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate

C30H25F3N2O5 — CID 162450217

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate
SMILESCCOC(=O)Cc1c(F)c(F)c(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1F
InChIInChI=1S/C30H25F3N2O5/c1-2-39-23(36)15-20-27(31)25(26(30(37)38)29(33)28(20)32)24-18-7-5-16(34-9-3-10-34)13-21(18)40-22-14-17(6-8-19(22)24)35-11-4-12-35/h5-8,13-14H,2-4,9-12,15H2,1H3
InChIKeyIWZLPCMIAPIVGA-UHFFFAOYSA-N
MW550.53 g/mol
LogP3.48
Rot. Bonds6

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate (PubChem CID 162450217) has the molecular formula C30H25F3N2O5 and a molecular weight of 550.53 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate
PubChem CID162450217
Molecular FormulaC30H25F3N2O5
Molecular Weight550.53 g/mol
Exact Mass550.17
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate
SMILESCCOC(=O)Cc1c(F)c(F)c(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1F
InChIInChI=1S/C30H25F3N2O5/c1-2-39-23(36)15-20-27(31)25(26(30(37)38)29(33)28(20)32)24-18-7-5-16(34-9-3-10-34)13-21(18)40-22-14-17(6-8-19(22)24)35-11-4-12-35/h5-8,13-14H,2-4,9-12,15H2,1H3
InChIKeyIWZLPCMIAPIVGA-UHFFFAOYSA-N
XLogP3.48
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 162450269
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
CID 91276684
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid
CID 162450245
2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
CID 123314848
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate
CID 156625871
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
CID 170787518
tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate
CID 25139927
1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
CID 25140221

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate (CID 162450217) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate is CCOC(=O)Cc1c(F)c(F)c(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1F.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate?
The InChIKey is IWZLPCMIAPIVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O5/c1-2-39-23(36)15-20-27(31)25(26(30(37)38)29(33)28(20)32)24-18-7-5-16(34-9-3-10-34)13-21(18)40-22-14-17(6-8-19(22)24)35-11-4-12-35/h5-8,13-14H,2-4,9-12,15H2,1H3.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate has a molecular weight of 550.53 g/mol, XLogP of 3.48, 6 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)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate is sourced from PubChem (CID 162450217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).