[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate

C19H25NO4 — CID 7197417

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H25NO4/c1-14(21)20-12-11-19(23)24-13-18(22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3,(H,20,21)
InChIKeyJKKPHZZTUBBNBY-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.99
Rot. Bonds7

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate (PubChem CID 7197417) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
PubChem CID7197417
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H25NO4/c1-14(21)20-12-11-19(23)24-13-18(22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3,(H,20,21)
InChIKeyJKKPHZZTUBBNBY-UHFFFAOYSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate (CID 7197417) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate?
The InChIKey is JKKPHZZTUBBNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(21)20-12-11-19(23)24-13-18(22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3,(H,20,21).
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate has a molecular weight of 331.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate is sourced from PubChem (CID 7197417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).