phenacyl 4-aminobenzoate

C15H13NO3 — CID 781350

IUPACphenacyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13NO3/c16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h1-9H,10,16H2
InChIKeyDCACVDCJUZSHPS-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.31
Rot. Bonds4

About phenacyl 4-aminobenzoate

phenacyl 4-aminobenzoate (PubChem CID 781350) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is phenacyl 4-aminobenzoate.

Molecular Properties

Compound Namephenacyl 4-aminobenzoate
PubChem CID781350
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Namephenacyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13NO3/c16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h1-9H,10,16H2
InChIKeyDCACVDCJUZSHPS-UHFFFAOYSA-N
XLogP2.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] benzoate
CID 8648324
[2-oxo-2-(4-phenylphenyl)ethyl] 4-formylbenzoate
CID 2505227
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
[2-(3-fluorophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 8676222
phenacyl 3-bromo-4-methylbenzoate
CID 882326
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
phenacyl 2-sulfanylbenzoate
CID 135032600
phenacyl 1,3-dioxoisoindole-5-carboxylate
CID 23766609
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-aminobenzoate?
The IUPAC name of phenacyl 4-aminobenzoate (CID 781350) is phenacyl 4-aminobenzoate.
What is the SMILES notation for phenacyl 4-aminobenzoate?
The canonical SMILES for phenacyl 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyl 4-aminobenzoate?
The InChIKey is DCACVDCJUZSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h1-9H,10,16H2.
What are the key properties of phenacyl 4-aminobenzoate?
phenacyl 4-aminobenzoate has a molecular weight of 255.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-aminobenzoate is sourced from PubChem (CID 781350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).