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]benzoic acid

C40H48ClF2N2O5Si+ — CID 158841210

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]benzoic acid
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/p+1
InChIKeyIYGQJZVLCKULLT-UHFFFAOYSA-O
MW738.37 g/mol
LogP6.91
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]benzoic acid

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]benzoic acid (PubChem CID 158841210) has the molecular formula C40H48ClF2N2O5Si+ and a molecular weight of 738.37 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]benzoic acid.

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]benzoic acid
PubChem CID158841210
Molecular FormulaC40H48ClF2N2O5Si+
Molecular Weight738.37 g/mol
Exact Mass737.30
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]benzoic acid
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/p+1
InChIKeyIYGQJZVLCKULLT-UHFFFAOYSA-O
XLogP6.91
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.37
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]benzoic acid?
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]benzoic acid (CID 158841210) 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]benzoic acid.
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]benzoic acid?
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]benzoic acid 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]benzoic acid?
The InChIKey is IYGQJZVLCKULLT-UHFFFAOYSA-O. 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/p+1.
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]benzoic acid?
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]benzoic acid has a molecular weight of 738.37 g/mol, XLogP of 6.91, 17 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzoic acid is sourced from PubChem (CID 158841210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).