2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C23H25NO4 — CID 135411452

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C23H25NO4/c1-27-22-9-8-16(12-23(22)28-2)10-11-24-15-19-20(25)13-18(14-21(19)26)17-6-4-3-5-7-17/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3/b24-15+
InChIKeyKYQVGYNZHBZMGF-BUVRLJJBSA-N
MW379.46 g/mol
LogP4.28
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135411452) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135411452
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C23H25NO4/c1-27-22-9-8-16(12-23(22)28-2)10-11-24-15-19-20(25)13-18(14-21(19)26)17-6-4-3-5-7-17/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3/b24-15+
InChIKeyKYQVGYNZHBZMGF-BUVRLJJBSA-N
XLogP4.28
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.28
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-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135411452) is 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is COc1ccc(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is KYQVGYNZHBZMGF-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H25NO4/c1-27-22-9-8-16(12-23(22)28-2)10-11-24-15-19-20(25)13-18(14-21(19)26)17-6-4-3-5-7-17/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3/b24-15+.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 379.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135411452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).