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

C22H23NO3 — CID 135460473

IUPAC2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C22H23NO3/c1-3-17(23-18-11-7-8-12-21(18)26-2)22-19(24)13-16(14-20(22)25)15-9-5-4-6-10-15/h4-12,16,24H,3,13-14H2,1-2H3/b23-17+
InChIKeyQRBCKJATBNSBEN-HAVVHWLPSA-N
MW349.43 g/mol
LogP5.14
Rot. Bonds5

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

2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135460473) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135460473
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C22H23NO3/c1-3-17(23-18-11-7-8-12-21(18)26-2)22-19(24)13-16(14-20(22)25)15-9-5-4-6-10-15/h4-12,16,24H,3,13-14H2,1-2H3/b23-17+
InChIKeyQRBCKJATBNSBEN-HAVVHWLPSA-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
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-[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-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135460473) is 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CC/C(=N\c1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is QRBCKJATBNSBEN-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H23NO3/c1-3-17(23-18-11-7-8-12-21(18)26-2)22-19(24)13-16(14-20(22)25)15-9-5-4-6-10-15/h4-12,16,24H,3,13-14H2,1-2H3/b23-17+.
What are the key properties of 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-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-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135460473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).