methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C22H20F6N2O4 — CID 25023685

IUPACmethyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESC/N=C(\NOCc1ccccc1/C(=C\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2O4/c1-29-19(14-8-15(21(23,24)25)10-16(9-14)22(26,27)28)30-34-11-13-6-4-5-7-17(13)18(12-32-2)20(31)33-3/h4-10,12H,11H2,1-3H3,(H,29,30)/b18-12+
InChIKeyMRGGQRHPXFIPQW-LDADJPATSA-N
MW490.40 g/mol
LogP4.98
Rot. Bonds7

About methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 25023685) has the molecular formula C22H20F6N2O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID25023685
Molecular FormulaC22H20F6N2O4
Molecular Weight490.40 g/mol
Exact Mass490.13
IUPAC Namemethyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESC/N=C(\NOCc1ccccc1/C(=C\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2O4/c1-29-19(14-8-15(21(23,24)25)10-16(9-14)22(26,27)28)30-34-11-13-6-4-5-7-17(13)18(12-32-2)20(31)33-3/h4-10,12H,11H2,1-3H3,(H,29,30)/b18-12+
InChIKeyMRGGQRHPXFIPQW-LDADJPATSA-N
XLogP4.98
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 25023685) is methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is C/N=C(\NOCc1ccccc1/C(=C\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is MRGGQRHPXFIPQW-LDADJPATSA-N. The full InChI is InChI=1S/C22H20F6N2O4/c1-29-19(14-8-15(21(23,24)25)10-16(9-14)22(26,27)28)30-34-11-13-6-4-5-7-17(13)18(12-32-2)20(31)33-3/h4-10,12H,11H2,1-3H3,(H,29,30)/b18-12+.
What are the key properties of methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 490.40 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 25023685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).