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

C21H16F7NO2 — CID 88575289

IUPAC[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(-c2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H16F7NO2/c1-3-17(30)31-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(29-2)19(22,23)20(24,25)21(26,27)28/h3-11H,1,12H2,2H3/b29-18+
InChIKeyKYDHMMDFSAHZDQ-RDRPBHBLSA-N
MW447.35 g/mol
LogP5.83
Rot. Bonds7

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

[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate (PubChem CID 88575289) has the molecular formula C21H16F7NO2 and a molecular weight of 447.35 g/mol. Its IUPAC name is [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate
PubChem CID88575289
Molecular FormulaC21H16F7NO2
Molecular Weight447.35 g/mol
Exact Mass447.11
IUPAC Name[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(-c2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H16F7NO2/c1-3-17(30)31-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(29-2)19(22,23)20(24,25)21(26,27)28/h3-11H,1,12H2,2H3/b29-18+
InChIKeyKYDHMMDFSAHZDQ-RDRPBHBLSA-N
XLogP5.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.83
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 prop-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

Related Compounds

[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate
CID 58520026
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate
CID 20678084
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
2-[[3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]-9H-fluoren-9-yl]methoxycarbonyloxy]ethyl prop-2-enoate;[3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]-9H-fluoren-9-yl]methyl 2-methyl-4-prop-2-enoyloxybutanoate;[3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]-9H-fluoren-9-yl]methyl prop-2-enoate
CID 160564456
2-[[3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]-9H-fluoren-9-yl]methoxycarbonyloxy]ethyl prop-2-enoate;bis([3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]-9H-fluoren-9-yl]methoxycarbonyloxymethyl prop-2-enoate);[2-[[3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]-9H-fluoren-9-yl]methoxy]-2-oxoethyl] prop-2-enoate;methane
CID 157489413
[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58309149
cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate
CID 88575293
[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
CID 145309471

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 prop-2-enoate?
The IUPAC name of [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate (CID 88575289) is [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate is C=CC(=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 prop-2-enoate?
The InChIKey is KYDHMMDFSAHZDQ-RDRPBHBLSA-N. The full InChI is InChI=1S/C21H16F7NO2/c1-3-17(30)31-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(29-2)19(22,23)20(24,25)21(26,27)28/h3-11H,1,12H2,2H3/b29-18+.
What are the key properties of [4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate?
[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate has a molecular weight of 447.35 g/mol, XLogP of 5.83, 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 prop-2-enoate is sourced from PubChem (CID 88575289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).