2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C22H23NO3 — CID 135441996

IUPAC2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccc(OC)cc1)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C22H23NO3/c1-3-19(23-17-9-11-18(26-2)12-10-17)22-20(24)13-16(14-21(22)25)15-7-5-4-6-8-15/h4-12,16,24H,3,13-14H2,1-2H3/b23-19+
InChIKeyREPLLYLFLGUHMV-FCDQGJHFSA-N
MW349.43 g/mol
LogP5.14
Rot. Bonds5

About 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135441996) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135441996
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccc(OC)cc1)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C22H23NO3/c1-3-19(23-17-9-11-18(26-2)12-10-17)22-20(24)13-16(14-21(22)25)15-7-5-4-6-8-15/h4-12,16,24H,3,13-14H2,1-2H3/b23-19+
InChIKeyREPLLYLFLGUHMV-FCDQGJHFSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135441996) is 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CC/C(=N\c1ccc(OC)cc1)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is REPLLYLFLGUHMV-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H23NO3/c1-3-19(23-17-9-11-18(26-2)12-10-17)22-20(24)13-16(14-21(22)25)15-7-5-4-6-8-15/h4-12,16,24H,3,13-14H2,1-2H3/b23-19+.
What are the key properties of 2-[C-ethyl-N-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[C-ethyl-N-(4-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-(4-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135441996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).