3-(4-fluorophenoxy)propyl 3-acetamidobenzoate

C18H18FNO4 — CID 7418041

IUPAC3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4/c1-13(21)20-16-5-2-4-14(12-16)18(22)24-11-3-10-23-17-8-6-15(19)7-9-17/h2,4-9,12H,3,10-11H2,1H3,(H,20,21)
InChIKeyKBUQYETUTKYWQH-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.41
Rot. Bonds7

About 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate

3-(4-fluorophenoxy)propyl 3-acetamidobenzoate (PubChem CID 7418041) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
PubChem CID7418041
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4/c1-13(21)20-16-5-2-4-14(12-16)18(22)24-11-3-10-23-17-8-6-15(19)7-9-17/h2,4-9,12H,3,10-11H2,1H3,(H,20,21)
InChIKeyKBUQYETUTKYWQH-UHFFFAOYSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.41
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

3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate
CID 31431476
3-(4-fluorophenoxy)propyl 3-(cyclopropanecarbonylamino)benzoate
CID 32961243
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
ethyl 3-acetamidobenzoate
CID 700589
N-(3-acetylphenyl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]acetamide
CID 18094840
methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
2-(propylamino)ethyl 3-acetamidobenzoate
CID 82532761
butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate
CID 3338314
(3-acetamidophenyl) 3-fluorobenzoate
CID 8007869
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate (CID 7418041) is 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCCCOc2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate?
The InChIKey is KBUQYETUTKYWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-13(21)20-16-5-2-4-14(12-16)18(22)24-11-3-10-23-17-8-6-15(19)7-9-17/h2,4-9,12H,3,10-11H2,1H3,(H,20,21).
What are the key properties of 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate?
3-(4-fluorophenoxy)propyl 3-acetamidobenzoate has a molecular weight of 331.34 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate is sourced from PubChem (CID 7418041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).