methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate

C23H17ClF3N3O4 — CID 91287966

IUPACmethyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ccc(C(=O)OC)o2)cc1)C(F)(F)F
InChIInChI=1S/C23H17ClF3N3O4/c1-33-22(32)18-10-11-20(34-18)30-21(31)14-8-6-13(7-9-14)17(12-19(28)23(25,26)27)29-16-5-3-2-4-15(16)24/h2-11,28H,12H2,1H3,(H,30,31)/b28-19-,29-17+
InChIKeyWRNRKKKOVTWFEA-PEKTVDQSSA-N
MW491.85 g/mol
LogP6.06
Rot. Bonds7

About methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate

methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate (PubChem CID 91287966) has the molecular formula C23H17ClF3N3O4 and a molecular weight of 491.85 g/mol. Its IUPAC name is methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
PubChem CID91287966
Molecular FormulaC23H17ClF3N3O4
Molecular Weight491.85 g/mol
Exact Mass491.09
IUPAC Namemethyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ccc(C(=O)OC)o2)cc1)C(F)(F)F
InChIInChI=1S/C23H17ClF3N3O4/c1-33-22(32)18-10-11-20(34-18)30-21(31)14-8-6-13(7-9-14)17(12-19(28)23(25,26)27)29-16-5-3-2-4-15(16)24/h2-11,28H,12H2,1H3,(H,30,31)/b28-19-,29-17+
InChIKeyWRNRKKKOVTWFEA-PEKTVDQSSA-N
XLogP6.06
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate (CID 91287966) is methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ccc(C(=O)OC)o2)cc1)C(F)(F)F.
What is the InChIKey of methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate?
The InChIKey is WRNRKKKOVTWFEA-PEKTVDQSSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4/c1-33-22(32)18-10-11-20(34-18)30-21(31)14-8-6-13(7-9-14)17(12-19(28)23(25,26)27)29-16-5-3-2-4-15(16)24/h2-11,28H,12H2,1H3,(H,30,31)/b28-19-,29-17+.
What are the key properties of methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate?
methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate has a molecular weight of 491.85 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate is sourced from PubChem (CID 91287966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).