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

C21H21NO3 — CID 135401660

IUPAC2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCOc1ccccc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C21H21NO3/c1-2-25-21-11-7-6-10-18(21)22-14-17-19(23)12-16(13-20(17)24)15-8-4-3-5-9-15/h3-11,14,16,23H,2,12-13H2,1H3/b22-14+
InChIKeyAEHINFNLUIIBHC-HYARGMPZSA-N
MW335.40 g/mol
LogP4.75
Rot. Bonds5

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

2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135401660) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135401660
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCOc1ccccc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C21H21NO3/c1-2-25-21-11-7-6-10-18(21)22-14-17-19(23)12-16(13-20(17)24)15-8-4-3-5-9-15/h3-11,14,16,23H,2,12-13H2,1H3/b22-14+
InChIKeyAEHINFNLUIIBHC-HYARGMPZSA-N
XLogP4.75
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-Methoxyanilino)ethylidene]-5-phenylcyclohexane-1,3-dione
CID 135438901
3-[1-(2-Ethoxy-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485023
2-[1-(2-Methoxyanilino)butylidene]-5-phenyl-1,3-cyclohexanedione
CID 135401396
2-[(2-Methoxyanilino)methylene]-5-phenylcyclohexane-1,3-dione
CID 135401652
2-{[(2-Hydroxyphenyl)amino]methylene}-5-phenyl-1,3-cyclohexanedione
CID 135406759
2-{[(2,4-Dimethoxyphenyl)amino]methylidene}-5-phenylcyclohexane-1,3-dione
CID 135447315
5-(2-Furanyl)-2-[(2-phenylanilino)methylidene]cyclohexane-1,3-dione
CID 135455186
2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135460473
(3E)-3-[(2-methoxyanilino)methylidene]chromene-2,4-dione
CID 135464796
2-[N-(2,6-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 136499014
3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-(3-methylphenyl)cyclohex-2-en-1-one
CID 136499021
3-hydroxy-5-(3-methoxyphenyl)-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]cyclohex-2-en-1-one
CID 136499022

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135401660) is 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCOc1ccccc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is AEHINFNLUIIBHC-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-25-21-11-7-6-10-18(21)22-14-17-19(23)12-16(13-20(17)24)15-8-4-3-5-9-15/h3-11,14,16,23H,2,12-13H2,1H3/b22-14+.
What are the key properties of 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 335.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135401660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).