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

C29H33FN2O3 — CID 57395583

IUPAC1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
SMILESCc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C29H33FN2O3/c1-22-7-5-6-10-27(22)32-17-15-31(16-18-32)20-25(33)21-35-29-14-12-24(30)19-26(29)28(34)13-11-23-8-3-2-4-9-23/h2-10,12,14,19,25,33H,11,13,15-18,20-21H2,1H3
InChIKeyHZJFQNMJZRLBOH-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.51
Rot. Bonds10

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

1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 57395583) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is 1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
PubChem CID57395583
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Name1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
SMILESCc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C29H33FN2O3/c1-22-7-5-6-10-27(22)32-17-15-31(16-18-32)20-25(33)21-35-29-14-12-24(30)19-26(29)28(34)13-11-23-8-3-2-4-9-23/h2-10,12,14,19,25,33H,11,13,15-18,20-21H2,1H3
InChIKeyHZJFQNMJZRLBOH-UHFFFAOYSA-N
XLogP4.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57393815
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57393814
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
CID 73354205
1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
CID 73348151
1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57400835
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-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one (CID 57395583) is 1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one is Cc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is HZJFQNMJZRLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-22-7-5-6-10-27(22)32-17-15-31(16-18-32)20-25(33)21-35-29-14-12-24(30)19-26(29)28(34)13-11-23-8-3-2-4-9-23/h2-10,12,14,19,25,33H,11,13,15-18,20-21H2,1H3.
What are the key properties of 1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one?
1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 476.59 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 57395583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).