2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C26H22ClNO3 — CID 155517191

IUPAC2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1Oc1ccc(Cl)cc1)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C26H22ClNO3/c1-17(26-23(29)15-19(16-24(26)30)18-7-3-2-4-8-18)28-22-9-5-6-10-25(22)31-21-13-11-20(27)12-14-21/h2-14,19,29H,15-16H2,1H3/b28-17+
InChIKeyLITHZBZGAFVXAJ-OGLMXYFKSA-N
MW431.92 g/mol
LogP7.18
Rot. Bonds5

About 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 155517191) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID155517191
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1Oc1ccc(Cl)cc1)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C26H22ClNO3/c1-17(26-23(29)15-19(16-24(26)30)18-7-3-2-4-8-18)28-22-9-5-6-10-25(22)31-21-13-11-20(27)12-14-21/h2-14,19,29H,15-16H2,1H3/b28-17+
InChIKeyLITHZBZGAFVXAJ-OGLMXYFKSA-N
XLogP7.18
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one 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-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 155517191) is 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is C/C(=N\c1ccccc1Oc1ccc(Cl)cc1)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is LITHZBZGAFVXAJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-17(26-23(29)15-19(16-24(26)30)18-7-3-2-4-8-18)28-22-9-5-6-10-25(22)31-21-13-11-20(27)12-14-21/h2-14,19,29H,15-16H2,1H3/b28-17+.
What are the key properties of 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 431.92 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(4-chlorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 155517191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).