[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate

C20H20FNO4 — CID 7874655

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C20H20FNO4/c1-14(23)22-11-3-4-15-7-9-16(10-8-15)19(24)13-26-20(25)17-5-2-6-18(21)12-17/h2,5-10,12H,3-4,11,13H2,1H3,(H,22,23)
InChIKeyDBXGSRWLDFYCNP-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.93
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 7874655) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
PubChem CID7874655
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C20H20FNO4/c1-14(23)22-11-3-4-15-7-9-16(10-8-15)19(24)13-26-20(25)17-5-2-6-18(21)12-17/h2,5-10,12H,3-4,11,13H2,1H3,(H,22,23)
InChIKeyDBXGSRWLDFYCNP-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
CID 7874648
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7489309
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
CID 46817553

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate (CID 7874655) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is DBXGSRWLDFYCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-14(23)22-11-3-4-15-7-9-16(10-8-15)19(24)13-26-20(25)17-5-2-6-18(21)12-17/h2,5-10,12H,3-4,11,13H2,1H3,(H,22,23).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 357.38 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 7874655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).