(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol

C21H22F3N2O5P — CID 23757340

IUPAC(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol
SMILESC=CC1c2cc(O)ccc2C/C(=N/P(=O)(OC)OC)N1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H22F3N2O5P/c1-4-19-18-12-16(27)9-8-15(18)11-20(25-32(28,29-2)30-3)26(19)13-14-6-5-7-17(10-14)31-21(22,23)24/h4-10,12,19,27H,1,11,13H2,2-3H3/b25-20-
InChIKeyMYDJRJXDRVHVND-QQTULTPQSA-N
MW470.38 g/mol
LogP5.38
Rot. Bonds7

About (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol

(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol (PubChem CID 23757340) has the molecular formula C21H22F3N2O5P and a molecular weight of 470.38 g/mol. Its IUPAC name is (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol.

Molecular Properties

Compound Name(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol
PubChem CID23757340
Molecular FormulaC21H22F3N2O5P
Molecular Weight470.38 g/mol
Exact Mass470.12
IUPAC Name(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol
SMILESC=CC1c2cc(O)ccc2C/C(=N/P(=O)(OC)OC)N1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H22F3N2O5P/c1-4-19-18-12-16(27)9-8-15(18)11-20(25-32(28,29-2)30-3)26(19)13-14-6-5-7-17(10-14)31-21(22,23)24/h4-10,12,19,27H,1,11,13H2,2-3H3/b25-20-
InChIKeyMYDJRJXDRVHVND-QQTULTPQSA-N
XLogP5.38
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol?
The IUPAC name of (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol (CID 23757340) is (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol.
What is the SMILES notation for (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol?
The canonical SMILES for (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol is C=CC1c2cc(O)ccc2C/C(=N/P(=O)(OC)OC)N1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol?
The InChIKey is MYDJRJXDRVHVND-QQTULTPQSA-N. The full InChI is InChI=1S/C21H22F3N2O5P/c1-4-19-18-12-16(27)9-8-15(18)11-20(25-32(28,29-2)30-3)26(19)13-14-6-5-7-17(10-14)31-21(22,23)24/h4-10,12,19,27H,1,11,13H2,2-3H3/b25-20-.
What are the key properties of (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol?
(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol has a molecular weight of 470.38 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol is sourced from PubChem (CID 23757340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).