3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate

C20H21FN2O5 — CID 31431476

IUPAC3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O5/c1-13(24)22-17-10-15(11-18(12-17)23-14(2)25)20(26)28-9-3-8-27-19-6-4-16(21)5-7-19/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyRGFDZPJEXNLYMD-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.37
Rot. Bonds8

About 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate

3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate (PubChem CID 31431476) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate
PubChem CID31431476
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O5/c1-13(24)22-17-10-15(11-18(12-17)23-14(2)25)20(26)28-9-3-8-27-19-6-4-16(21)5-7-19/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyRGFDZPJEXNLYMD-UHFFFAOYSA-N
XLogP3.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
CID 7418041
3-(4-fluorophenoxy)propyl 3-(cyclopropanecarbonylamino)benzoate
CID 32961243
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736
3-(4-fluorophenoxy)propyl carbamate
CID 154235028
2-(4-methoxyphenoxy)ethyl 4-acetamidobenzoate
CID 7654087
N-[4-[2-(4-fluorophenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 52595243
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
3-(4-fluorophenoxy)propyl 1H-pyrazole-5-carboxylate
CID 46459521
3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate
CID 171049984
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
1-[4-[3-(4-fluorophenoxy)propylamino]phenyl]ethanone
CID 78820464
2-(4-acetamidophenyl)-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572371

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate (CID 31431476) is 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCCCOc2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate?
The InChIKey is RGFDZPJEXNLYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-13(24)22-17-10-15(11-18(12-17)23-14(2)25)20(26)28-9-3-8-27-19-6-4-16(21)5-7-19/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate?
3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate has a molecular weight of 388.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate is sourced from PubChem (CID 31431476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).