1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride

C24H32ClF2NO3 — CID 57401528

IUPAC1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
SMILESCCCN(CCC)CC(O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1.Cl
InChIInChI=1S/C24H31F2NO3.ClH/c1-3-13-27(14-4-2)16-21(28)17-30-24-12-10-20(26)15-22(24)23(29)11-7-18-5-8-19(25)9-6-18;/h5-6,8-10,12,15,21,28H,3-4,7,11,13-14,16-17H2,1-2H3;1H
InChIKeyPZXXCIWUVSYVEN-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.06
Rot. Bonds13

About 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride

1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride (PubChem CID 57401528) has the molecular formula C24H32ClF2NO3 and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
PubChem CID57401528
Molecular FormulaC24H32ClF2NO3
Molecular Weight455.97 g/mol
Exact Mass455.20
IUPAC Name1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
SMILESCCCN(CCC)CC(O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1.Cl
InChIInChI=1S/C24H31F2NO3.ClH/c1-3-13-27(14-4-2)16-21(28)17-30-24-12-10-20(26)15-22(24)23(29)11-7-18-5-8-19(25)9-6-18;/h5-6,8-10,12,15,21,28H,3-4,7,11,13-14,16-17H2,1-2H3;1H
InChIKeyPZXXCIWUVSYVEN-UHFFFAOYSA-N
XLogP5.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
CID 76956070
1-[2-[(2R)-3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353093
1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57402598
1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57400835
1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 58600610
3-(4-fluorophenyl)-1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]propan-1-one;hydrochloride
CID 57400744
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57393814
1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57395583
1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride
CID 57402542
1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57390285
1-[5-fluoro-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 20561425
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57393815

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride (CID 57401528) is 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride is CCCN(CCC)CC(O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1.Cl.
What is the InChIKey of 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The InChIKey is PZXXCIWUVSYVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO3.ClH/c1-3-13-27(14-4-2)16-21(28)17-30-24-12-10-20(26)15-22(24)23(29)11-7-18-5-8-19(25)9-6-18;/h5-6,8-10,12,15,21,28H,3-4,7,11,13-14,16-17H2,1-2H3;1H.
What are the key properties of 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride has a molecular weight of 455.97 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 57401528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).