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

C21H21NO2 — CID 135411554

IUPAC2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1C
InChIInChI=1S/C21H21NO2/c1-14-8-9-18(10-15(14)2)22-13-19-20(23)11-17(12-21(19)24)16-6-4-3-5-7-16/h3-10,13,17,23H,11-12H2,1-2H3/b22-13+
InChIKeyPTPJYXIEILIVQE-LPYMAVHISA-N
MW319.40 g/mol
LogP4.96
Rot. Bonds3

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

2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135411554) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135411554
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1C
InChIInChI=1S/C21H21NO2/c1-14-8-9-18(10-15(14)2)22-13-19-20(23)11-17(12-21(19)24)16-6-4-3-5-7-16/h3-10,13,17,23H,11-12H2,1-2H3/b22-13+
InChIKeyPTPJYXIEILIVQE-LPYMAVHISA-N
XLogP4.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.96
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-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135411554) is 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is Cc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is PTPJYXIEILIVQE-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21NO2/c1-14-8-9-18(10-15(14)2)22-13-19-20(23)11-17(12-21(19)24)16-6-4-3-5-7-16/h3-10,13,17,23H,11-12H2,1-2H3/b22-13+.
What are the key properties of 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 319.40 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135411554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).