methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate

C24H24F5NO3 — CID 166811944

IUPACmethyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
SMILESCCC/C=C(\C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cc(C(F)(F)F)cc(F)c1F
InChIInChI=1S/C24H24F5NO3/c1-5-6-9-18(23(31)32-4)17-10-7-8-14(2)20(17)13-33-30-15(3)19-11-16(24(27,28)29)12-21(25)22(19)26/h7-12H,5-6,13H2,1-4H3/b18-9-,30-15+
InChIKeyUXFDLMDQGMKBEZ-GOBFFHPWSA-N
MW469.45 g/mol
LogP6.59
Rot. Bonds8

About methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate

methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate (PubChem CID 166811944) has the molecular formula C24H24F5NO3 and a molecular weight of 469.45 g/mol. Its IUPAC name is methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
PubChem CID166811944
Molecular FormulaC24H24F5NO3
Molecular Weight469.45 g/mol
Exact Mass469.17
IUPAC Namemethyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
SMILESCCC/C=C(\C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cc(C(F)(F)F)cc(F)c1F
InChIInChI=1S/C24H24F5NO3/c1-5-6-9-18(23(31)32-4)17-10-7-8-14(2)20(17)13-33-30-15(3)19-11-16(24(27,28)29)12-21(25)22(19)26/h7-12H,5-6,13H2,1-4H3/b18-9-,30-15+
InChIKeyUXFDLMDQGMKBEZ-GOBFFHPWSA-N
XLogP6.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811859
methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate
CID 166811841
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (E)-3-methoxy-2-[3-methyl-2-[[(E)-1-[2-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 162729220
methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate
CID 54337268
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
(Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one
CID 166811888
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[5-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729331
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (Z)-2-[2-[[(E)-1-(4-ethylphenyl)ethylideneamino]oxymethyl]phenyl]hex-2-enoate
CID 166814486

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate (CID 166811944) is methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate is CCC/C=C(\C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cc(C(F)(F)F)cc(F)c1F.
What is the InChIKey of methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The InChIKey is UXFDLMDQGMKBEZ-GOBFFHPWSA-N. The full InChI is InChI=1S/C24H24F5NO3/c1-5-6-9-18(23(31)32-4)17-10-7-8-14(2)20(17)13-33-30-15(3)19-11-16(24(27,28)29)12-21(25)22(19)26/h7-12H,5-6,13H2,1-4H3/b18-9-,30-15+.
What are the key properties of methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate has a molecular weight of 469.45 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate is sourced from PubChem (CID 166811944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).