trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate

C29H30F3NO10S2 — CID 23539395

IUPACtrifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate
SMILESCOc1cc(-c2ccc(/N=C/OC(F)(F)F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C29H30F3NO10S2/c1-18(2)13-14-40-23-12-9-20(15-24(23)42-44(5,34)35)26-25(38-3)16-22(27(39-4)28(26)43-45(6,36)37)19-7-10-21(11-8-19)33-17-41-29(30,31)32/h7-13,15-17H,14H2,1-6H3/b33-17+
InChIKeyVKMDSHZYKYYONB-ATZGPIRCSA-N
MW673.68 g/mol
LogP6.26
Rot. Bonds13

About trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate

trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate (PubChem CID 23539395) has the molecular formula C29H30F3NO10S2 and a molecular weight of 673.68 g/mol. Its IUPAC name is trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate.

Molecular Properties

Compound Nametrifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate
PubChem CID23539395
Molecular FormulaC29H30F3NO10S2
Molecular Weight673.68 g/mol
Exact Mass673.13
IUPAC Nametrifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate
SMILESCOc1cc(-c2ccc(/N=C/OC(F)(F)F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C29H30F3NO10S2/c1-18(2)13-14-40-23-12-9-20(15-24(23)42-44(5,34)35)26-25(38-3)16-22(27(39-4)28(26)43-45(6,36)37)19-7-10-21(11-8-19)33-17-41-29(30,31)32/h7-13,15-17H,14H2,1-6H3/b33-17+
InChIKeyVKMDSHZYKYYONB-ATZGPIRCSA-N
XLogP6.26
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.68
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate?
The IUPAC name of trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate (CID 23539395) is trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate.
What is the SMILES notation for trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate?
The canonical SMILES for trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate is COc1cc(-c2ccc(/N=C/OC(F)(F)F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1.
What is the InChIKey of trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate?
The InChIKey is VKMDSHZYKYYONB-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H30F3NO10S2/c1-18(2)13-14-40-23-12-9-20(15-24(23)42-44(5,34)35)26-25(38-3)16-22(27(39-4)28(26)43-45(6,36)37)19-7-10-21(11-8-19)33-17-41-29(30,31)32/h7-13,15-17H,14H2,1-6H3/b33-17+.
What are the key properties of trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate?
trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate has a molecular weight of 673.68 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate is sourced from PubChem (CID 23539395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).