phenacyl 4-methyl-3-(propanoylamino)benzoate

C19H19NO4 — CID 902715

IUPACphenacyl 4-methyl-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C
InChIInChI=1S/C19H19NO4/c1-3-18(22)20-16-11-15(10-9-13(16)2)19(23)24-12-17(21)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyUMADLSPRYRXGGA-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.38
Rot. Bonds6

About phenacyl 4-methyl-3-(propanoylamino)benzoate

phenacyl 4-methyl-3-(propanoylamino)benzoate (PubChem CID 902715) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is phenacyl 4-methyl-3-(propanoylamino)benzoate.

Molecular Properties

Compound Namephenacyl 4-methyl-3-(propanoylamino)benzoate
PubChem CID902715
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namephenacyl 4-methyl-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C
InChIInChI=1S/C19H19NO4/c1-3-18(22)20-16-11-15(10-9-13(16)2)19(23)24-12-17(21)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyUMADLSPRYRXGGA-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-methyl-3-(propanoylamino)benzoate?
The IUPAC name of phenacyl 4-methyl-3-(propanoylamino)benzoate (CID 902715) is phenacyl 4-methyl-3-(propanoylamino)benzoate.
What is the SMILES notation for phenacyl 4-methyl-3-(propanoylamino)benzoate?
The canonical SMILES for phenacyl 4-methyl-3-(propanoylamino)benzoate is CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C.
What is the InChIKey of phenacyl 4-methyl-3-(propanoylamino)benzoate?
The InChIKey is UMADLSPRYRXGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-18(22)20-16-11-15(10-9-13(16)2)19(23)24-12-17(21)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of phenacyl 4-methyl-3-(propanoylamino)benzoate?
phenacyl 4-methyl-3-(propanoylamino)benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-methyl-3-(propanoylamino)benzoate is sourced from PubChem (CID 902715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).