2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C22H23NO3 — CID 155528926

IUPAC2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCOc1ccccc1/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+
InChIKeySXTKBCIYVZKDSS-HZHRSRAPSA-N
MW349.43 g/mol
LogP5.14
Rot. Bonds5

About 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 155528926) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID155528926
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCOc1ccccc1/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+
InChIKeySXTKBCIYVZKDSS-HZHRSRAPSA-N
XLogP5.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.14
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-Hydroxyanilino)propylidene]-5-phenylcyclohexane-1,3-dione
CID 135430044
2-[1-(2-Methoxyanilino)ethylidene]-5-phenylcyclohexane-1,3-dione
CID 135438901
2-{[(2-Ethoxyphenyl)amino]methylene}-5-phenyl-1,3-cyclohexanedione
CID 135401660
2-[1-(4-Ethoxy-phenylamino)-ethylidene]-indan-1,3-dione
CID 135411297
5H-benzo(a)phenoxazin-5-one
CID 12683731
2-[1-(2-Methoxyanilino)butylidene]-5-phenyl-1,3-cyclohexanedione
CID 135401396
2-[(2-Methoxyanilino)methylene]-5-phenylcyclohexane-1,3-dione
CID 135401652
2-{[(2,4-Dimethoxyphenyl)amino]methylidene}-5-phenylcyclohexane-1,3-dione
CID 135447315
2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135460473
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-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 155528926) is 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCOc1ccccc1/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is SXTKBCIYVZKDSS-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+.
What are the key properties of 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 349.43 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 155528926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).