2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one

C17H22ClNO5 — CID 135512772

IUPAC2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCC/C(=N\OC/C=C/Cl)C1=C(O)CC(C23CCOCC2O3)CC1=O
InChIInChI=1S/C17H22ClNO5/c1-2-12(19-23-6-3-5-18)16-13(20)8-11(9-14(16)21)17-4-7-22-10-15(17)24-17/h3,5,11,15,20H,2,4,6-10H2,1H3/b5-3+,19-12+
InChIKeyIUYBIQRDAVIQCD-CFEGVOTKSA-N
MW355.82 g/mol
LogP2.87
Rot. Bonds6

About 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one

2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135512772) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135512772
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCC/C(=N\OC/C=C/Cl)C1=C(O)CC(C23CCOCC2O3)CC1=O
InChIInChI=1S/C17H22ClNO5/c1-2-12(19-23-6-3-5-18)16-13(20)8-11(9-14(16)21)17-4-7-22-10-15(17)24-17/h3,5,11,15,20H,2,4,6-10H2,1H3/b5-3+,19-12+
InChIKeyIUYBIQRDAVIQCD-CFEGVOTKSA-N
XLogP2.87
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one (CID 135512772) is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one is CC/C(=N\OC/C=C/Cl)C1=C(O)CC(C23CCOCC2O3)CC1=O.
What is the InChIKey of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is IUYBIQRDAVIQCD-CFEGVOTKSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-2-12(19-23-6-3-5-18)16-13(20)8-11(9-14(16)21)17-4-7-22-10-15(17)24-17/h3,5,11,15,20H,2,4,6-10H2,1H3/b5-3+,19-12+.
What are the key properties of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one?
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 355.82 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135512772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).