1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride

C29H34ClFN2O4 — CID 57393814

IUPAC1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
SMILESCOc1cccc(N2CCN(CC(O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)c1.Cl
InChIInChI=1S/C29H33FN2O4.ClH/c1-35-26-9-5-8-24(19-26)32-16-14-31(15-17-32)20-25(33)21-36-29-13-11-23(30)18-27(29)28(34)12-10-22-6-3-2-4-7-22;/h2-9,11,13,18-19,25,33H,10,12,14-17,20-21H2,1H3;1H
InChIKeyWAJCKETWAFZNTM-UHFFFAOYSA-N
MW529.05 g/mol
LogP4.63
Rot. Bonds11

About 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride

1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 57393814) has the molecular formula C29H34ClFN2O4 and a molecular weight of 529.05 g/mol. Its IUPAC name is 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
PubChem CID57393814
Molecular FormulaC29H34ClFN2O4
Molecular Weight529.05 g/mol
Exact Mass528.22
IUPAC Name1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
SMILESCOc1cccc(N2CCN(CC(O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)c1.Cl
InChIInChI=1S/C29H33FN2O4.ClH/c1-35-26-9-5-8-24(19-26)32-16-14-31(15-17-32)20-25(33)21-36-29-13-11-23(30)18-27(29)28(34)12-10-22-6-3-2-4-7-22;/h2-9,11,13,18-19,25,33H,10,12,14-17,20-21H2,1H3;1H
InChIKeyWAJCKETWAFZNTM-UHFFFAOYSA-N
XLogP4.63
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.05
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57393815
1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57390285
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-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57395583
1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57402598
1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
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-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride
CID 57402524
3-(4-fluorophenyl)-1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]propan-1-one;hydrochloride
CID 57400744
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-phenylmethoxyphenyl]-3-phenylpropan-1-one
CID 10005083

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride (CID 57393814) is 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride is COc1cccc(N2CCN(CC(O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)c1.Cl.
What is the InChIKey of 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is WAJCKETWAFZNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O4.ClH/c1-35-26-9-5-8-24(19-26)32-16-14-31(15-17-32)20-25(33)21-36-29-13-11-23(30)18-27(29)28(34)12-10-22-6-3-2-4-7-22;/h2-9,11,13,18-19,25,33H,10,12,14-17,20-21H2,1H3;1H.
What are the key properties of 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride?
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 529.05 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 57393814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).