3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride

C27H31ClFNO3 — CID 57398098

IUPAC3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride
SMILESCC(C)N(CC(O)COc1ccccc1C(=O)CCc1ccc(F)cc1)c1ccccc1.Cl
InChIInChI=1S/C27H30FNO3.ClH/c1-20(2)29(23-8-4-3-5-9-23)18-24(30)19-32-27-11-7-6-10-25(27)26(31)17-14-21-12-15-22(28)16-13-21;/h3-13,15-16,20,24,30H,14,17-19H2,1-2H3;1H
InChIKeyJARPNRVGWUJUHV-UHFFFAOYSA-N
MW472.00 g/mol
LogP5.72
Rot. Bonds11

About 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride

3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride (PubChem CID 57398098) has the molecular formula C27H31ClFNO3 and a molecular weight of 472.00 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride
PubChem CID57398098
Molecular FormulaC27H31ClFNO3
Molecular Weight472.00 g/mol
Exact Mass471.20
IUPAC Name3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride
SMILESCC(C)N(CC(O)COc1ccccc1C(=O)CCc1ccc(F)cc1)c1ccccc1.Cl
InChIInChI=1S/C27H30FNO3.ClH/c1-20(2)29(23-8-4-3-5-9-23)18-24(30)19-32-27-11-7-6-10-25(27)26(31)17-14-21-12-15-22(28)16-13-21;/h3-13,15-16,20,24,30H,14,17-19H2,1-2H3;1H
InChIKeyJARPNRVGWUJUHV-UHFFFAOYSA-N
XLogP5.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.00
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride (CID 57398098) is 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride is CC(C)N(CC(O)COc1ccccc1C(=O)CCc1ccc(F)cc1)c1ccccc1.Cl.
What is the InChIKey of 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride?
The InChIKey is JARPNRVGWUJUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3.ClH/c1-20(2)29(23-8-4-3-5-9-23)18-24(30)19-32-27-11-7-6-10-25(27)26(31)17-14-21-12-15-22(28)16-13-21;/h3-13,15-16,20,24,30H,14,17-19H2,1-2H3;1H.
What are the key properties of 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride?
3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride has a molecular weight of 472.00 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 57398098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).