methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C22H19F6NO5 — CID 25022863

IUPACmethyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6NO5/c1-31-12-18(20(30)33-3)17-7-5-4-6-13(17)11-34-29-19(32-2)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h4-10,12H,11H2,1-3H3/b18-12+,29-19-
InChIKeyFZIHTBSEYMWKAA-HOKJOAGDSA-N
MW491.38 g/mol
LogP5.41
Rot. Bonds7

About methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 25022863) has the molecular formula C22H19F6NO5 and a molecular weight of 491.38 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID25022863
Molecular FormulaC22H19F6NO5
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC Namemethyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6NO5/c1-31-12-18(20(30)33-3)17-7-5-4-6-13(17)11-34-29-19(32-2)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h4-10,12H,11H2,1-3H3/b18-12+,29-19-
InChIKeyFZIHTBSEYMWKAA-HOKJOAGDSA-N
XLogP5.41
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 25022863) is methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is FZIHTBSEYMWKAA-HOKJOAGDSA-N. The full InChI is InChI=1S/C22H19F6NO5/c1-31-12-18(20(30)33-3)17-7-5-4-6-13(17)11-34-29-19(32-2)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h4-10,12H,11H2,1-3H3/b18-12+,29-19-.
What are the key properties of methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 491.38 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 25022863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).