5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one

C17H19Cl2NO3 — CID 152781628

IUPAC5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCON=C(CC)C1=C(O)CC(c2ccc(Cl)cc2Cl)CC1=O
InChIInChI=1S/C17H19Cl2NO3/c1-3-14(20-23-4-2)17-15(21)7-10(8-16(17)22)12-6-5-11(18)9-13(12)19/h5-6,9-10,21H,3-4,7-8H2,1-2H3
InChIKeyLJVJXHRWCJDACQ-UHFFFAOYSA-N
MW356.25 g/mol
LogP5.05
Rot. Bonds5

About 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one

5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 152781628) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID152781628
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Name5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCON=C(CC)C1=C(O)CC(c2ccc(Cl)cc2Cl)CC1=O
InChIInChI=1S/C17H19Cl2NO3/c1-3-14(20-23-4-2)17-15(21)7-10(8-16(17)22)12-6-5-11(18)9-13(12)19/h5-6,9-10,21H,3-4,7-8H2,1-2H3
InChIKeyLJVJXHRWCJDACQ-UHFFFAOYSA-N
XLogP5.05
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.25
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one (CID 152781628) is 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one is CCON=C(CC)C1=C(O)CC(c2ccc(Cl)cc2Cl)CC1=O.
What is the InChIKey of 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is LJVJXHRWCJDACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-3-14(20-23-4-2)17-15(21)7-10(8-16(17)22)12-6-5-11(18)9-13(12)19/h5-6,9-10,21H,3-4,7-8H2,1-2H3.
What are the key properties of 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one?
5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 356.25 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 152781628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).