3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one

C20H19NO3 — CID 135438920

IUPAC3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H19NO3/c1-24-17-9-7-16(8-10-17)21-13-18-19(22)11-15(12-20(18)23)14-5-3-2-4-6-14/h2-10,13,15,22H,11-12H2,1H3/b21-13+
InChIKeyRWKJJLQTXRJVAD-FYJGNVAPSA-N
MW321.38 g/mol
LogP4.36
Rot. Bonds4

About 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 135438920) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one
PubChem CID135438920
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H19NO3/c1-24-17-9-7-16(8-10-17)21-13-18-19(22)11-15(12-20(18)23)14-5-3-2-4-6-14/h2-10,13,15,22H,11-12H2,1H3/b21-13+
InChIKeyRWKJJLQTXRJVAD-FYJGNVAPSA-N
XLogP4.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one (CID 135438920) is 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one is COc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is RWKJJLQTXRJVAD-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-17-9-7-16(8-10-17)21-13-18-19(22)11-15(12-20(18)23)14-5-3-2-4-6-14/h2-10,13,15,22H,11-12H2,1H3/b21-13+.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135438920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).