furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate

C22H16ClF3N2O3 — CID 59632872

IUPACfuran-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)OCc2ccco2)cc1)C(F)(F)F
InChIInChI=1S/C22H16ClF3N2O3/c23-17-5-1-2-6-18(17)28-19(12-20(27)22(24,25)26)14-7-9-15(10-8-14)21(29)31-13-16-4-3-11-30-16/h1-12H,13,27H2/b20-12-,28-19+
InChIKeyNFZKCQFQDJTEGF-AWNBKGDLSA-N
MW448.83 g/mol
LogP5.82
Rot. Bonds6

About furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate

furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate (PubChem CID 59632872) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Namefuran-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
PubChem CID59632872
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Namefuran-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)OCc2ccco2)cc1)C(F)(F)F
InChIInChI=1S/C22H16ClF3N2O3/c23-17-5-1-2-6-18(17)28-19(12-20(27)22(24,25)26)14-7-9-15(10-8-14)21(29)31-13-16-4-3-11-30-16/h1-12H,13,27H2/b20-12-,28-19+
InChIKeyNFZKCQFQDJTEGF-AWNBKGDLSA-N
XLogP5.82
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 162582694
2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632479
N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
CID 59633234
furan-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2683146
3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91278625
3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate
CID 173499585
2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91329723
furan-2-ylmethyl 3-(difluoromethoxy)benzoate
CID 2309813
furan-2-ylmethyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 174830614
1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 20836745
(2-amino-6-chlorophenyl)methyl benzoate
CID 134095061

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The IUPAC name of furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate (CID 59632872) is furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate.
What is the SMILES notation for furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The canonical SMILES for furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)OCc2ccco2)cc1)C(F)(F)F.
What is the InChIKey of furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The InChIKey is NFZKCQFQDJTEGF-AWNBKGDLSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c23-17-5-1-2-6-18(17)28-19(12-20(27)22(24,25)26)14-7-9-15(10-8-14)21(29)31-13-16-4-3-11-30-16/h1-12H,13,27H2/b20-12-,28-19+.
What are the key properties of furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?
furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate has a molecular weight of 448.83 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate is sourced from PubChem (CID 59632872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).