[2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C17H20ClNO4 — CID 2101594

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(CNC(=O)C1CCCCC1)OCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClNO4/c18-14-8-4-7-13(9-14)15(20)11-23-16(21)10-19-17(22)12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,19,22)
InChIKeyQYGVOTBYSSTENX-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.76
Rot. Bonds6

About [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 2101594) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID2101594
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(CNC(=O)C1CCCCC1)OCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClNO4/c18-14-8-4-7-13(9-14)15(20)11-23-16(21)10-19-17(22)12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,19,22)
InChIKeyQYGVOTBYSSTENX-UHFFFAOYSA-N
XLogP2.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 2101594) is [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is O=C(CNC(=O)C1CCCCC1)OCC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is QYGVOTBYSSTENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c18-14-8-4-7-13(9-14)15(20)11-23-16(21)10-19-17(22)12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,19,22).
What are the key properties of [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 337.80 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 2101594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).