ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate

C18H23NO4 — CID 20565995

IUPACethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C2CCCCC2)c(NC(C)=O)c1
InChIInChI=1S/C18H23NO4/c1-3-23-18(22)17(21)14-9-10-15(13-7-5-4-6-8-13)16(11-14)19-12(2)20/h9-11,13H,3-8H2,1-2H3,(H,19,20)
InChIKeyOGFCLBMHZITAPR-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate

ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate (PubChem CID 20565995) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate
PubChem CID20565995
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C2CCCCC2)c(NC(C)=O)c1
InChIInChI=1S/C18H23NO4/c1-3-23-18(22)17(21)14-9-10-15(13-7-5-4-6-8-13)16(11-14)19-12(2)20/h9-11,13H,3-8H2,1-2H3,(H,19,20)
InChIKeyOGFCLBMHZITAPR-UHFFFAOYSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate (CID 20565995) is ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C2CCCCC2)c(NC(C)=O)c1.
What is the InChIKey of ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate?
The InChIKey is OGFCLBMHZITAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-23-18(22)17(21)14-9-10-15(13-7-5-4-6-8-13)16(11-14)19-12(2)20/h9-11,13H,3-8H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate?
ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate has a molecular weight of 317.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetamido-4-cyclohexylphenyl)-2-oxoacetate is sourced from PubChem (CID 20565995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).