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

C17H21NO3 — CID 135475155

IUPAC3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCOCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H21NO3/c1-21-9-5-8-18-12-15-16(19)10-14(11-17(15)20)13-6-3-2-4-7-13/h2-4,6-7,12,14,19H,5,8-11H2,1H3/b18-12+
InChIKeyCXSDZPHFBYOJGH-LDADJPATSA-N
MW287.36 g/mol
LogP3.05
Rot. Bonds6

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

3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 135475155) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one
PubChem CID135475155
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCOCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H21NO3/c1-21-9-5-8-18-12-15-16(19)10-14(11-17(15)20)13-6-3-2-4-7-13/h2-4,6-7,12,14,19H,5,8-11H2,1H3/b18-12+
InChIKeyCXSDZPHFBYOJGH-LDADJPATSA-N
XLogP3.05
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one (CID 135475155) is 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one is COCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is CXSDZPHFBYOJGH-LDADJPATSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-9-5-8-18-12-15-16(19)10-14(11-17(15)20)13-6-3-2-4-7-13/h2-4,6-7,12,14,19H,5,8-11H2,1H3/b18-12+.
What are the key properties of 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-methoxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135475155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).