[2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate

C17H14ClNO4 — CID 902717

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H14ClNO4/c1-11(20)19-13-6-4-5-12(9-13)17(22)23-10-16(21)14-7-2-3-8-15(14)18/h2-9H,10H2,1H3,(H,19,20)
InChIKeyBXBOJSOQMGHPHX-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.34
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate

[2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 902717) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID902717
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H14ClNO4/c1-11(20)19-13-6-4-5-12(9-13)17(22)23-10-16(21)14-7-2-3-8-15(14)18/h2-9H,10H2,1H3,(H,19,20)
InChIKeyBXBOJSOQMGHPHX-UHFFFAOYSA-N
XLogP3.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate (CID 902717) is [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is BXBOJSOQMGHPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-11(20)19-13-6-4-5-12(9-13)17(22)23-10-16(21)14-7-2-3-8-15(14)18/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 331.76 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 902717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).