(3-acetyloxy-N-ethylanilino) benzoate

C17H17NO4 — CID 174942944

IUPAC(3-acetyloxy-N-ethylanilino) benzoate
SMILESCCN(OC(=O)c1ccccc1)c1cccc(OC(C)=O)c1
InChIInChI=1S/C17H17NO4/c1-3-18(22-17(20)14-8-5-4-6-9-14)15-10-7-11-16(12-15)21-13(2)19/h4-12H,3H2,1-2H3
InChIKeyLAGYDSDHPMPJCU-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.21
Rot. Bonds5

About (3-acetyloxy-N-ethylanilino) benzoate

(3-acetyloxy-N-ethylanilino) benzoate (PubChem CID 174942944) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3-acetyloxy-N-ethylanilino) benzoate.

Molecular Properties

Compound Name(3-acetyloxy-N-ethylanilino) benzoate
PubChem CID174942944
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3-acetyloxy-N-ethylanilino) benzoate
SMILESCCN(OC(=O)c1ccccc1)c1cccc(OC(C)=O)c1
InChIInChI=1S/C17H17NO4/c1-3-18(22-17(20)14-8-5-4-6-9-14)15-10-7-11-16(12-15)21-13(2)19/h4-12H,3H2,1-2H3
InChIKeyLAGYDSDHPMPJCU-UHFFFAOYSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-N-ethylanilino) benzoate?
The IUPAC name of (3-acetyloxy-N-ethylanilino) benzoate (CID 174942944) is (3-acetyloxy-N-ethylanilino) benzoate.
What is the SMILES notation for (3-acetyloxy-N-ethylanilino) benzoate?
The canonical SMILES for (3-acetyloxy-N-ethylanilino) benzoate is CCN(OC(=O)c1ccccc1)c1cccc(OC(C)=O)c1.
What is the InChIKey of (3-acetyloxy-N-ethylanilino) benzoate?
The InChIKey is LAGYDSDHPMPJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-18(22-17(20)14-8-5-4-6-9-14)15-10-7-11-16(12-15)21-13(2)19/h4-12H,3H2,1-2H3.
What are the key properties of (3-acetyloxy-N-ethylanilino) benzoate?
(3-acetyloxy-N-ethylanilino) benzoate has a molecular weight of 299.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-N-ethylanilino) benzoate is sourced from PubChem (CID 174942944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).