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

C21H21NO3 — CID 135438901

IUPAC3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccccc1/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C21H21NO3/c1-14(22-17-10-6-7-11-20(17)25-2)21-18(23)12-16(13-19(21)24)15-8-4-3-5-9-15/h3-11,16,23H,12-13H2,1-2H3/b22-14+
InChIKeyWZRAOLQWFIOWTJ-HYARGMPZSA-N
MW335.40 g/mol
LogP4.75
Rot. Bonds4

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

3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 135438901) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one
PubChem CID135438901
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccccc1/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C21H21NO3/c1-14(22-17-10-6-7-11-20(17)25-2)21-18(23)12-16(13-19(21)24)15-8-4-3-5-9-15/h3-11,16,23H,12-13H2,1-2H3/b22-14+
InChIKeyWZRAOLQWFIOWTJ-HYARGMPZSA-N
XLogP4.75
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-Hydroxyanilino)propylidene]-5-phenylcyclohexane-1,3-dione
CID 135430044
2-{[(2-Ethoxyphenyl)amino]methylene}-5-phenyl-1,3-cyclohexanedione
CID 135401660
5H-benzo(a)phenoxazin-5-one
CID 12683731
2-[1-(2-Methoxyanilino)butylidene]-5-phenyl-1,3-cyclohexanedione
CID 135401396
2-{1-[(4-methoxyphenyl)amino]ethylidene}-1H-indene-1,3(2H)-dione
CID 135401494
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
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 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one (CID 135438901) is 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one is COc1ccccc1/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is WZRAOLQWFIOWTJ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(22-17-10-6-7-11-20(17)25-2)21-18(23)12-16(13-19(21)24)15-8-4-3-5-9-15/h3-11,16,23H,12-13H2,1-2H3/b22-14+.
What are the key properties of 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 335.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135438901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).