4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

C40H47ClF2N2O5Si — CID 158841209

IUPAC4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C40H47ClF2N2O5Si/c1-51(2)37-21-30(44-23-28(42)24-44)10-13-33(37)39(34-14-11-31(22-38(34)51)45-25-29(43)26-45)35-20-27(9-12-32(35)40(47)48)36(46)8-7-17-50-19-18-49-16-6-4-3-5-15-41/h9-14,20-22,28-29H,3-8,15-19,23-26H2,1-2H3
InChIKeyIYGQJZVLCKULLT-UHFFFAOYSA-N
MW737.36 g/mol
LogP5.57
Rot. Bonds17

About 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 158841209) has the molecular formula C40H47ClF2N2O5Si and a molecular weight of 737.36 g/mol. Its IUPAC name is 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.

Molecular Properties

Compound Name4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
PubChem CID158841209
Molecular FormulaC40H47ClF2N2O5Si
Molecular Weight737.36 g/mol
Exact Mass736.29
IUPAC Name4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C40H47ClF2N2O5Si/c1-51(2)37-21-30(44-23-28(42)24-44)10-13-33(37)39(34-14-11-31(22-38(34)51)45-25-29(43)26-45)35-20-27(9-12-32(35)40(47)48)36(46)8-7-17-50-19-18-49-16-6-4-3-5-15-41/h9-14,20-22,28-29H,3-8,15-19,23-26H2,1-2H3
InChIKeyIYGQJZVLCKULLT-UHFFFAOYSA-N
XLogP5.57
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The IUPAC name of 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (CID 158841209) is 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.
What is the SMILES notation for 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The canonical SMILES for 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21.
What is the InChIKey of 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The InChIKey is IYGQJZVLCKULLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF2N2O5Si/c1-51(2)37-21-30(44-23-28(42)24-44)10-13-33(37)39(34-14-11-31(22-38(34)51)45-25-29(43)26-45)35-20-27(9-12-32(35)40(47)48)36(46)8-7-17-50-19-18-49-16-6-4-3-5-15-41/h9-14,20-22,28-29H,3-8,15-19,23-26H2,1-2H3.
What are the key properties of 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate has a molecular weight of 737.36 g/mol, XLogP of 5.57, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is sourced from PubChem (CID 158841209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).