3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate

C22H21FN2O3 — CID 58050898

IUPAC3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCOc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C22H21FN2O3/c23-18-6-2-15(3-7-18)16-4-8-21(9-5-16)27-10-1-11-28-22(26)17-12-19(24)14-20(25)13-17/h2-9,12-14H,1,10-11,24-25H2
InChIKeyUMJUQDZYPNURJF-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.28
Rot. Bonds7

About 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate

3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate (PubChem CID 58050898) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate
PubChem CID58050898
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCOc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C22H21FN2O3/c23-18-6-2-15(3-7-18)16-4-8-21(9-5-16)27-10-1-11-28-22(26)17-12-19(24)14-20(25)13-17/h2-9,12-14H,1,10-11,24-25H2
InChIKeyUMJUQDZYPNURJF-UHFFFAOYSA-N
XLogP4.28
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate?
The IUPAC name of 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate (CID 58050898) is 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate.
What is the SMILES notation for 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate?
The canonical SMILES for 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCOc2ccc(-c3ccc(F)cc3)cc2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate?
The InChIKey is UMJUQDZYPNURJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-18-6-2-15(3-7-18)16-4-8-21(9-5-16)27-10-1-11-28-22(26)17-12-19(24)14-20(25)13-17/h2-9,12-14H,1,10-11,24-25H2.
What are the key properties of 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate?
3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate has a molecular weight of 380.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate is sourced from PubChem (CID 58050898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).