ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate

C28H39F3N2O2 — CID 156844042

IUPACethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)Cc1ccccc1)OC)=C(C)CC.CC
InChIInChI=1S/C26H33F3N2O2.C2H6/c1-6-12-21(17-22(13-7-2)26(27,28)29)25(19(4)8-3)31-24(33-5)18-30-23(32)16-20-14-10-9-11-15-20;1-2/h6,9-15,17H,7-8,16,18H2,1-5H3,(H,30,32);1-2H3/b12-6-,21-17+,22-13-,25-19?,31-24-;
InChIKeyRFQLUDAPOWTSTN-LUXYIZQVSA-N
MW492.63 g/mol
LogP7.50
Rot. Bonds10

About ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate

ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate (PubChem CID 156844042) has the molecular formula C28H39F3N2O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate.

Molecular Properties

Compound Nameethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate
PubChem CID156844042
Molecular FormulaC28H39F3N2O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Nameethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)Cc1ccccc1)OC)=C(C)CC.CC
InChIInChI=1S/C26H33F3N2O2.C2H6/c1-6-12-21(17-22(13-7-2)26(27,28)29)25(19(4)8-3)31-24(33-5)18-30-23(32)16-20-14-10-9-11-15-20;1-2/h6,9-15,17H,7-8,16,18H2,1-5H3,(H,30,32);1-2H3/b12-6-,21-17+,22-13-,25-19?,31-24-;
InChIKeyRFQLUDAPOWTSTN-LUXYIZQVSA-N
XLogP7.50
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate?
The IUPAC name of ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate (CID 156844042) is ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate.
What is the SMILES notation for ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate?
The canonical SMILES for ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)Cc1ccccc1)OC)=C(C)CC.CC.
What is the InChIKey of ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate?
The InChIKey is RFQLUDAPOWTSTN-LUXYIZQVSA-N. The full InChI is InChI=1S/C26H33F3N2O2.C2H6/c1-6-12-21(17-22(13-7-2)26(27,28)29)25(19(4)8-3)31-24(33-5)18-30-23(32)16-20-14-10-9-11-15-20;1-2/h6,9-15,17H,7-8,16,18H2,1-5H3,(H,30,32);1-2H3/b12-6-,21-17+,22-13-,25-19?,31-24-;.
What are the key properties of ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate?
ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate has a molecular weight of 492.63 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate is sourced from PubChem (CID 156844042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).