[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate

C22H18F7NO2 — CID 59157245

IUPAC[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(-c2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F7NO2/c1-13(2)19(31)32-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(30-3)20(23,24)21(25,26)22(27,28)29/h4-11H,1,12H2,2-3H3/b30-18+
InChIKeyPPSPTQOYEQPRHG-UXHLAJHPSA-N
MW461.38 g/mol
LogP6.22
Rot. Bonds7

About [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate

[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 59157245) has the molecular formula C22H18F7NO2 and a molecular weight of 461.38 g/mol. Its IUPAC name is [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID59157245
Molecular FormulaC22H18F7NO2
Molecular Weight461.38 g/mol
Exact Mass461.12
IUPAC Name[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(-c2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F7NO2/c1-13(2)19(31)32-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(30-3)20(23,24)21(25,26)22(27,28)29/h4-11H,1,12H2,2-3H3/b30-18+
InChIKeyPPSPTQOYEQPRHG-UXHLAJHPSA-N
XLogP6.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate (CID 59157245) is [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(-c2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is PPSPTQOYEQPRHG-UXHLAJHPSA-N. The full InChI is InChI=1S/C22H18F7NO2/c1-13(2)19(31)32-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(30-3)20(23,24)21(25,26)22(27,28)29/h4-11H,1,12H2,2-3H3/b30-18+.
What are the key properties of [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?
[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 461.38 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59157245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).