methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate

C27H34FN3O — CID 143823979

IUPACmethyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate
SMILESCC/C=C(/N=C(OC)/C(/N=N/C)=C(\CCCC)CCc1ccccc1F)c1ccccc1
InChIInChI=1S/C27H34FN3O/c1-5-7-14-23(20-19-21-15-11-12-18-24(21)28)26(31-29-3)27(32-4)30-25(13-6-2)22-16-9-8-10-17-22/h8-13,15-18H,5-7,14,19-20H2,1-4H3/b25-13+,26-23-,30-27-,31-29+
InChIKeyJOBHBYGJFAOJDI-RMAVNRBNSA-N
MW435.59 g/mol
LogP7.78
Rot. Bonds11

About methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate

methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate (PubChem CID 143823979) has the molecular formula C27H34FN3O and a molecular weight of 435.59 g/mol. Its IUPAC name is methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate
PubChem CID143823979
Molecular FormulaC27H34FN3O
Molecular Weight435.59 g/mol
Exact Mass435.27
IUPAC Namemethyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate
SMILESCC/C=C(/N=C(OC)/C(/N=N/C)=C(\CCCC)CCc1ccccc1F)c1ccccc1
InChIInChI=1S/C27H34FN3O/c1-5-7-14-23(20-19-21-15-11-12-18-24(21)28)26(31-29-3)27(32-4)30-25(13-6-2)22-16-9-8-10-17-22/h8-13,15-18H,5-7,14,19-20H2,1-4H3/b25-13+,26-23-,30-27-,31-29+
InChIKeyJOBHBYGJFAOJDI-RMAVNRBNSA-N
XLogP7.78
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate
CID 143824001
1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one
CID 143824000

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate?
The IUPAC name of methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate (CID 143823979) is methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate.
What is the SMILES notation for methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate?
The canonical SMILES for methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate is CC/C=C(/N=C(OC)/C(/N=N/C)=C(\CCCC)CCc1ccccc1F)c1ccccc1.
What is the InChIKey of methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate?
The InChIKey is JOBHBYGJFAOJDI-RMAVNRBNSA-N. The full InChI is InChI=1S/C27H34FN3O/c1-5-7-14-23(20-19-21-15-11-12-18-24(21)28)26(31-29-3)27(32-4)30-25(13-6-2)22-16-9-8-10-17-22/h8-13,15-18H,5-7,14,19-20H2,1-4H3/b25-13+,26-23-,30-27-,31-29+.
What are the key properties of methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate?
methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate has a molecular weight of 435.59 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate is sourced from PubChem (CID 143823979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).