2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

C20H19NO2 — CID 135408143

IUPAC2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/Cc1ccccc1
InChIInChI=1S/C20H19NO2/c22-19-11-17(16-9-5-2-6-10-16)12-20(23)18(19)14-21-13-15-7-3-1-4-8-15/h1-10,14,17,22H,11-13H2/b21-14+
InChIKeyKMCBUAIMRXEVKV-KGENOOAVSA-N
MW305.38 g/mol
LogP4.22
Rot. Bonds4

About 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135408143) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135408143
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/Cc1ccccc1
InChIInChI=1S/C20H19NO2/c22-19-11-17(16-9-5-2-6-10-16)12-20(23)18(19)14-21-13-15-7-3-1-4-8-15/h1-10,14,17,22H,11-13H2/b21-14+
InChIKeyKMCBUAIMRXEVKV-KGENOOAVSA-N
XLogP4.22
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135408143) is 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/Cc1ccccc1.
What is the InChIKey of 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is KMCBUAIMRXEVKV-KGENOOAVSA-N. The full InChI is InChI=1S/C20H19NO2/c22-19-11-17(16-9-5-2-6-10-16)12-20(23)18(19)14-21-13-15-7-3-1-4-8-15/h1-10,14,17,22H,11-13H2/b21-14+.
What are the key properties of 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 305.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135408143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).