1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride

C23H31Cl2FN2O3 — CID 45283603

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride
SMILESC/C=C/c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C23H29FN2O3.2ClH/c1-3-4-18-5-10-22(23(15-18)28-2)29-17-21(27)16-25-11-13-26(14-12-25)20-8-6-19(24)7-9-20;;/h3-10,15,21,27H,11-14,16-17H2,1-2H3;2*1H/b4-3+;;
InChIKeyXSRLRVVBGKWNDX-CZEFNJPISA-N
MW473.42 g/mol
LogP4.27
Rot. Bonds8

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride (PubChem CID 45283603) has the molecular formula C23H31Cl2FN2O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride
PubChem CID45283603
Molecular FormulaC23H31Cl2FN2O3
Molecular Weight473.42 g/mol
Exact Mass472.17
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride
SMILESC/C=C/c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C23H29FN2O3.2ClH/c1-3-4-18-5-10-22(23(15-18)28-2)29-17-21(27)16-25-11-13-26(14-12-25)20-8-6-19(24)7-9-20;;/h3-10,15,21,27H,11-14,16-17H2,1-2H3;2*1H/b4-3+;;
InChIKeyXSRLRVVBGKWNDX-CZEFNJPISA-N
XLogP4.27
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 55832405
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7329897
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 45283643
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 126476542
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
1-[4-[(2S)-3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7304754
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147508
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 2866603
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride
CID 10347548

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride (CID 45283603) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride is C/C=C/c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c(OC)c1.Cl.Cl.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride?
The InChIKey is XSRLRVVBGKWNDX-CZEFNJPISA-N. The full InChI is InChI=1S/C23H29FN2O3.2ClH/c1-3-4-18-5-10-22(23(15-18)28-2)29-17-21(27)16-25-11-13-26(14-12-25)20-8-6-19(24)7-9-20;;/h3-10,15,21,27H,11-14,16-17H2,1-2H3;2*1H/b4-3+;;.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride has a molecular weight of 473.42 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 45283603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).