[(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate

C27H24F3N3O6S — CID 164755735

IUPAC[(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(/C(=N/OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NCCN1)c1ccc(OCC2CCCO2)c2ccccc12
InChIInChI=1S/C27H24F3N3O6S/c28-27(29,30)17-7-9-19(10-8-17)40(35,36)39-33-24(26-31-13-14-32-26)25(34)22-11-12-23(21-6-2-1-5-20(21)22)38-16-18-4-3-15-37-18/h1-2,5-12,18H,3-4,13-16H2,(H,31,32)/b33-24-
InChIKeySFPRGPHUBBGDMJ-GIBOGKFOSA-N
MW575.57 g/mol
LogP4.36
Rot. Bonds9

About [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate

[(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 164755735) has the molecular formula C27H24F3N3O6S and a molecular weight of 575.57 g/mol. Its IUPAC name is [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate
PubChem CID164755735
Molecular FormulaC27H24F3N3O6S
Molecular Weight575.57 g/mol
Exact Mass575.13
IUPAC Name[(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(/C(=N/OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NCCN1)c1ccc(OCC2CCCO2)c2ccccc12
InChIInChI=1S/C27H24F3N3O6S/c28-27(29,30)17-7-9-19(10-8-17)40(35,36)39-33-24(26-31-13-14-32-26)25(34)22-11-12-23(21-6-2-1-5-20(21)22)38-16-18-4-3-15-37-18/h1-2,5-12,18H,3-4,13-16H2,(H,31,32)/b33-24-
InChIKeySFPRGPHUBBGDMJ-GIBOGKFOSA-N
XLogP4.36
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 43331128
1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90100560
[(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate
CID 164755680
2-(oxolan-2-ylmethoxy)benzamide
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potassium trifluoro-[2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676632
2-(oxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 55116317
(NZ)-N-[1-[2-(oxolan-2-ylmethoxy)phenyl]propylidene]hydroxylamine
CID 55023414
[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39723479
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68555446
oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 21294485
N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 4588461

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate (CID 164755735) is [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate is O=C(/C(=N/OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NCCN1)c1ccc(OCC2CCCO2)c2ccccc12.
What is the InChIKey of [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is SFPRGPHUBBGDMJ-GIBOGKFOSA-N. The full InChI is InChI=1S/C27H24F3N3O6S/c28-27(29,30)17-7-9-19(10-8-17)40(35,36)39-33-24(26-31-13-14-32-26)25(34)22-11-12-23(21-6-2-1-5-20(21)22)38-16-18-4-3-15-37-18/h1-2,5-12,18H,3-4,13-16H2,(H,31,32)/b33-24-.
What are the key properties of [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
[(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 575.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 164755735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).