ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate

C18H18ClNO4Se — CID 102415554

IUPACethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate
SMILESCCOC(=O)[Se]/C(=N\c1ccc(Cl)cc1)C(C)(C)C(=O)c1ccco1
InChIInChI=1S/C18H18ClNO4Se/c1-4-23-17(22)25-16(20-13-9-7-12(19)8-10-13)18(2,3)15(21)14-6-5-11-24-14/h5-11H,4H2,1-3H3/b20-16-
InChIKeyPEBRUZNZCVCLDS-SILNSSARSA-N
MW426.76 g/mol
LogP4.73
Rot. Bonds7

About ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate

ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate (PubChem CID 102415554) has the molecular formula C18H18ClNO4Se and a molecular weight of 426.76 g/mol. Its IUPAC name is ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate.

Molecular Properties

Compound Nameethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate
PubChem CID102415554
Molecular FormulaC18H18ClNO4Se
Molecular Weight426.76 g/mol
Exact Mass427.01
IUPAC Nameethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate
SMILESCCOC(=O)[Se]/C(=N\c1ccc(Cl)cc1)C(C)(C)C(=O)c1ccco1
InChIInChI=1S/C18H18ClNO4Se/c1-4-23-17(22)25-16(20-13-9-7-12(19)8-10-13)18(2,3)15(21)14-6-5-11-24-14/h5-11H,4H2,1-3H3/b20-16-
InChIKeyPEBRUZNZCVCLDS-SILNSSARSA-N
XLogP4.73
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate?
The IUPAC name of ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate (CID 102415554) is ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate.
What is the SMILES notation for ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate?
The canonical SMILES for ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate is CCOC(=O)[Se]/C(=N\c1ccc(Cl)cc1)C(C)(C)C(=O)c1ccco1.
What is the InChIKey of ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate?
The InChIKey is PEBRUZNZCVCLDS-SILNSSARSA-N. The full InChI is InChI=1S/C18H18ClNO4Se/c1-4-23-17(22)25-16(20-13-9-7-12(19)8-10-13)18(2,3)15(21)14-6-5-11-24-14/h5-11H,4H2,1-3H3/b20-16-.
What are the key properties of ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate?
ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate has a molecular weight of 426.76 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate is sourced from PubChem (CID 102415554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).