(4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate

C21H23NO3 — CID 58048797

IUPAC(4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate
SMILESNC(=O)c1ccc(OC(=O)CC2CCCCC2)cc1-c1ccccc1
InChIInChI=1S/C21H23NO3/c22-21(24)18-12-11-17(14-19(18)16-9-5-2-6-10-16)25-20(23)13-15-7-3-1-4-8-15/h2,5-6,9-12,14-15H,1,3-4,7-8,13H2,(H2,22,24)
InChIKeyWPSLARAXECUMKH-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.33
Rot. Bonds5

About (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate

(4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate (PubChem CID 58048797) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate.

Molecular Properties

Compound Name(4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate
PubChem CID58048797
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate
SMILESNC(=O)c1ccc(OC(=O)CC2CCCCC2)cc1-c1ccccc1
InChIInChI=1S/C21H23NO3/c22-21(24)18-12-11-17(14-19(18)16-9-5-2-6-10-16)25-20(23)13-15-7-3-1-4-8-15/h2,5-6,9-12,14-15H,1,3-4,7-8,13H2,(H2,22,24)
InChIKeyWPSLARAXECUMKH-UHFFFAOYSA-N
XLogP4.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate?
The IUPAC name of (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate (CID 58048797) is (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate.
What is the SMILES notation for (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate?
The canonical SMILES for (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate is NC(=O)c1ccc(OC(=O)CC2CCCCC2)cc1-c1ccccc1.
What is the InChIKey of (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate?
The InChIKey is WPSLARAXECUMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c22-21(24)18-12-11-17(14-19(18)16-9-5-2-6-10-16)25-20(23)13-15-7-3-1-4-8-15/h2,5-6,9-12,14-15H,1,3-4,7-8,13H2,(H2,22,24).
What are the key properties of (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate?
(4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate has a molecular weight of 337.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-3-phenylphenyl) 2-cyclohexylacetate is sourced from PubChem (CID 58048797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).