2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C21H21NO3 — CID 135430044

IUPAC2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1O)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C21H21NO3/c1-2-16(22-17-10-6-7-11-18(17)23)21-19(24)12-15(13-20(21)25)14-8-4-3-5-9-14/h3-11,15,23-24H,2,12-13H2,1H3/b22-16+
InChIKeyOYEXBLJSQNSVAA-CJLVFECKSA-N
MW335.40 g/mol
LogP4.83
Rot. Bonds4

About 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135430044) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135430044
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1O)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C21H21NO3/c1-2-16(22-17-10-6-7-11-18(17)23)21-19(24)12-15(13-20(21)25)14-8-4-3-5-9-14/h3-11,15,23-24H,2,12-13H2,1H3/b22-16+
InChIKeyOYEXBLJSQNSVAA-CJLVFECKSA-N
XLogP4.83
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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
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-[(4-Hydroxyanilino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135433341
2-[(2-Hydroxyanilino)methylidene]indene-1,3-dione
CID 135450216
2-{1-[(2-Methoxyphenyl)amino]propylidene}-5-phenylcyclohexane-1,3-dione
CID 135460473
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
3-hydroxy-5-(3-methoxyphenyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one
CID 136499027
2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 155528926
3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
CID 155530268

Frequently Asked Questions

What is the IUPAC name of 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135430044) is 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CC/C(=N\c1ccccc1O)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is OYEXBLJSQNSVAA-CJLVFECKSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-16(22-17-10-6-7-11-18(17)23)21-19(24)12-15(13-20(21)25)14-8-4-3-5-9-14/h3-11,15,23-24H,2,12-13H2,1H3/b22-16+.
What are the key properties of 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 335.40 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135430044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).