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

C26H23NO3 — CID 155530268

IUPAC3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1Oc1ccccc1)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C26H23NO3/c1-18(26-23(28)16-20(17-24(26)29)19-10-4-2-5-11-19)27-22-14-8-9-15-25(22)30-21-12-6-3-7-13-21/h2-15,20,28H,16-17H2,1H3/b27-18+
InChIKeyNZXALMSDMFARPM-OVVQPSECSA-N
MW397.47 g/mol
LogP6.53
Rot. Bonds5

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

3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 155530268) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
PubChem CID155530268
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1Oc1ccccc1)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C26H23NO3/c1-18(26-23(28)16-20(17-24(26)29)19-10-4-2-5-11-19)27-22-14-8-9-15-25(22)30-21-12-6-3-7-13-21/h2-15,20,28H,16-17H2,1H3/b27-18+
InChIKeyNZXALMSDMFARPM-OVVQPSECSA-N
XLogP6.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 56.53
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-Ethoxyanilino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135401660
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-{1-[(2-Methoxyphenyl)amino]propylidene}-5-phenylcyclohexane-1,3-dione
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
3-hydroxy-5-(3-methoxyphenyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one
CID 136499027
2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 155514269

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one (CID 155530268) is 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one is C/C(=N\c1ccccc1Oc1ccccc1)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is NZXALMSDMFARPM-OVVQPSECSA-N. The full InChI is InChI=1S/C26H23NO3/c1-18(26-23(28)16-20(17-24(26)29)19-10-4-2-5-11-19)27-22-14-8-9-15-25(22)30-21-12-6-3-7-13-21/h2-15,20,28H,16-17H2,1H3/b27-18+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 397.47 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-(2-phenoxyphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 155530268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).