2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C28H35NO4 — CID 135423154

IUPAC2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1ccc(C/C(=N\CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C28H35NO4/c1-5-32-25-13-12-21(17-26(25)33-6-2)16-22(29-15-14-20-10-8-7-9-11-20)27-23(30)18-28(3,4)19-24(27)31/h7-13,17,30H,5-6,14-16,18-19H2,1-4H3/b29-22+
InChIKeyPYXASOVNELSQPI-QUPMIFSKSA-N
MW449.59 g/mol
LogP5.91
Rot. Bonds10

About 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135423154) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135423154
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1ccc(C/C(=N\CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C28H35NO4/c1-5-32-25-13-12-21(17-26(25)33-6-2)16-22(29-15-14-20-10-8-7-9-11-20)27-23(30)18-28(3,4)19-24(27)31/h7-13,17,30H,5-6,14-16,18-19H2,1-4H3/b29-22+
InChIKeyPYXASOVNELSQPI-QUPMIFSKSA-N
XLogP5.91
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135423154) is 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCOc1ccc(C/C(=N\CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1OCC.
What is the InChIKey of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PYXASOVNELSQPI-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H35NO4/c1-5-32-25-13-12-21(17-26(25)33-6-2)16-22(29-15-14-20-10-8-7-9-11-20)27-23(30)18-28(3,4)19-24(27)31/h7-13,17,30H,5-6,14-16,18-19H2,1-4H3/b29-22+.
What are the key properties of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 449.59 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-phenylethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135423154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).