4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid

C31H31F2N2O4Si+ — CID 169322672

IUPAC4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid
SMILESC=C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2c(OC)cc(C(=O)O)cc2OC)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C31H30F2N2O4Si/c1-5-40(4)27-12-21(34-14-19(32)15-34)6-8-23(27)29(24-9-7-22(13-28(24)40)35-16-20(33)17-35)30-25(38-2)10-18(31(36)37)11-26(30)39-3/h5-13,19-20H,1,14-17H2,2-4H3/p+1
InChIKeyJIHRCSFZRIHFJQ-UHFFFAOYSA-O
MW561.68 g/mol
LogP4.23
Rot. Bonds6

About 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid

4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid (PubChem CID 169322672) has the molecular formula C31H31F2N2O4Si+ and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid
PubChem CID169322672
Molecular FormulaC31H31F2N2O4Si+
Molecular Weight561.68 g/mol
Exact Mass561.20
IUPAC Name4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid
SMILESC=C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2c(OC)cc(C(=O)O)cc2OC)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C31H30F2N2O4Si/c1-5-40(4)27-12-21(34-14-19(32)15-34)6-8-23(27)29(24-9-7-22(13-28(24)40)35-16-20(33)17-35)30-25(38-2)10-18(31(36)37)11-26(30)39-3/h5-13,19-20H,1,14-17H2,2-4H3/p+1
InChIKeyJIHRCSFZRIHFJQ-UHFFFAOYSA-O
XLogP4.23
TPSA62.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane
CID 157240604
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
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-methoxycarbonylbenzoic acid
CID 162450135
[10-(4-acetyl-2,6-dimethoxyphenyl)-5-ethenyl-7-[ethyl(methyl)amino]-5-methylbenzo[b][1]benzosilin-3-ylidene]-methyl-(2,2,2-trifluoroethyl)azanium
CID 174148783
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-isocyanobenzoic acid
CID 157493029
6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate
CID 86269315
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate
CID 157360313
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid
CID 172837113
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoate
CID 172837112
4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
CID 177267678
2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate
CID 171764152
3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid
CID 86269113

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid (CID 169322672) is 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid is C=C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2c(OC)cc(C(=O)O)cc2OC)c2ccc(N3CC(F)C3)cc21.
What is the InChIKey of 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid?
The InChIKey is JIHRCSFZRIHFJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30F2N2O4Si/c1-5-40(4)27-12-21(34-14-19(32)15-34)6-8-23(27)29(24-9-7-22(13-28(24)40)35-16-20(33)17-35)30-25(38-2)10-18(31(36)37)11-26(30)39-3/h5-13,19-20H,1,14-17H2,2-4H3/p+1.
What are the key properties of 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid?
4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid has a molecular weight of 561.68 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 169322672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).