1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C23H24F3N5O6 — CID 18351902

IUPAC1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOC(OC)C1(C)Oc2ccc([N+](=O)[O-])cc2C(N(C#N)/C(N)=N/Cc2cccc(C(F)(F)F)c2)C1O
InChIInChI=1S/C23H24F3N5O6/c1-22(20(35-2)36-3)19(32)18(16-10-15(31(33)34)7-8-17(16)37-22)30(12-27)21(28)29-11-13-5-4-6-14(9-13)23(24,25)26/h4-10,18-20,32H,11H2,1-3H3,(H2,28,29)
InChIKeyFBZGIJNIJSOYFL-UHFFFAOYSA-N
MW523.47 g/mol
LogP3.08
Rot. Bonds7

About 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 18351902) has the molecular formula C23H24F3N5O6 and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID18351902
Molecular FormulaC23H24F3N5O6
Molecular Weight523.47 g/mol
Exact Mass523.17
IUPAC Name1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOC(OC)C1(C)Oc2ccc([N+](=O)[O-])cc2C(N(C#N)/C(N)=N/Cc2cccc(C(F)(F)F)c2)C1O
InChIInChI=1S/C23H24F3N5O6/c1-22(20(35-2)36-3)19(32)18(16-10-15(31(33)34)7-8-17(16)37-22)30(12-27)21(28)29-11-13-5-4-6-14(9-13)23(24,25)26/h4-10,18-20,32H,11H2,1-3H3,(H2,28,29)
InChIKeyFBZGIJNIJSOYFL-UHFFFAOYSA-N
XLogP3.08
TPSA156.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 18351902) is 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is COC(OC)C1(C)Oc2ccc([N+](=O)[O-])cc2C(N(C#N)/C(N)=N/Cc2cccc(C(F)(F)F)c2)C1O.
What is the InChIKey of 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is FBZGIJNIJSOYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O6/c1-22(20(35-2)36-3)19(32)18(16-10-15(31(33)34)7-8-17(16)37-22)30(12-27)21(28)29-11-13-5-4-6-14(9-13)23(24,25)26/h4-10,18-20,32H,11H2,1-3H3,(H2,28,29).
What are the key properties of 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 523.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 18351902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).