2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate

C21H23F2NO4 — CID 23336361

IUPAC2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCCN(CC)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
InChIInChI=1S/C21H23F2NO4/c1-4-24(5-2)10-11-27-21(26)18-12-15(6-9-20(18)28-14(3)25)17-8-7-16(22)13-19(17)23/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyAYBPRHQXDWGNSL-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.06
Rot. Bonds8

About 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate

2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate (PubChem CID 23336361) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
PubChem CID23336361
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCCN(CC)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
InChIInChI=1S/C21H23F2NO4/c1-4-24(5-2)10-11-27-21(26)18-12-15(6-9-20(18)28-14(3)25)17-8-7-16(22)13-19(17)23/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyAYBPRHQXDWGNSL-UHFFFAOYSA-N
XLogP4.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The IUPAC name of 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate (CID 23336361) is 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate is CCN(CC)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O.
What is the InChIKey of 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The InChIKey is AYBPRHQXDWGNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-4-24(5-2)10-11-27-21(26)18-12-15(6-9-20(18)28-14(3)25)17-8-7-16(22)13-19(17)23/h6-9,12-13H,4-5,10-11H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate has a molecular weight of 391.41 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate is sourced from PubChem (CID 23336361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).