propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate

C26H28FNO2 — CID 102007827

IUPACpropan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate
SMILESCC(C)OC(=O)CC(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H28FNO2/c1-20(2)30-26(29)17-25(23-13-15-24(27)16-14-23)28(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3
InChIKeyAZLARTOHQMRFGY-UHFFFAOYSA-N
MW405.51 g/mol
LogP5.91
Rot. Bonds9

About propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate

propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate (PubChem CID 102007827) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate
PubChem CID102007827
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Namepropan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate
SMILESCC(C)OC(=O)CC(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H28FNO2/c1-20(2)30-26(29)17-25(23-13-15-24(27)16-14-23)28(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3
InChIKeyAZLARTOHQMRFGY-UHFFFAOYSA-N
XLogP5.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate (CID 102007827) is propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate is CC(C)OC(=O)CC(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is AZLARTOHQMRFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-20(2)30-26(29)17-25(23-13-15-24(27)16-14-23)28(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3.
What are the key properties of propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate?
propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 405.51 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 102007827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).