2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate

C17H23NO4 — CID 160602098

IUPAC2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate
SMILESCCON=C(CC)C1=C(O)CC(c2ccccc2)CC1=O.O
InChIInChI=1S/C17H21NO3.H2O/c1-3-14(18-21-4-2)17-15(19)10-13(11-16(17)20)12-8-6-5-7-9-12;/h5-9,13,19H,3-4,10-11H2,1-2H3;1H2
InChIKeyUVESBQGWXUDSLS-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.92
Rot. Bonds5

About 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate

2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate (PubChem CID 160602098) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate.

Molecular Properties

Compound Name2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate
PubChem CID160602098
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate
SMILESCCON=C(CC)C1=C(O)CC(c2ccccc2)CC1=O.O
InChIInChI=1S/C17H21NO3.H2O/c1-3-14(18-21-4-2)17-15(19)10-13(11-16(17)20)12-8-6-5-7-9-12;/h5-9,13,19H,3-4,10-11H2,1-2H3;1H2
InChIKeyUVESBQGWXUDSLS-UHFFFAOYSA-N
XLogP2.92
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.92
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'}

Analyze 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate?
The IUPAC name of 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate (CID 160602098) is 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate.
What is the SMILES notation for 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate?
The canonical SMILES for 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate is CCON=C(CC)C1=C(O)CC(c2ccccc2)CC1=O.O.
What is the InChIKey of 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate?
The InChIKey is UVESBQGWXUDSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3.H2O/c1-3-14(18-21-4-2)17-15(19)10-13(11-16(17)20)12-8-6-5-7-9-12;/h5-9,13,19H,3-4,10-11H2,1-2H3;1H2.
What are the key properties of 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate?
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate has a molecular weight of 305.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate is sourced from PubChem (CID 160602098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).