1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C33H36FN3O4 — CID 67755642

IUPAC1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESCOCc1cc(/C=C/c2cccc(F)c2OC(C(C)O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)on1
InChIInChI=1S/C33H36FN3O4/c1-24(38)33(40-32-27(14-9-15-30(32)34)16-17-29-22-28(23-39-2)35-41-29)37-20-18-36(19-21-37)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-17,22,24,31,33,38H,18-21,23H2,1-2H3/b17-16+
InChIKeyDXZLRGBLQJAYIP-WUKNDPDISA-N
MW557.67 g/mol
LogP5.62
Rot. Bonds11

About 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 67755642) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
PubChem CID67755642
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESCOCc1cc(/C=C/c2cccc(F)c2OC(C(C)O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)on1
InChIInChI=1S/C33H36FN3O4/c1-24(38)33(40-32-27(14-9-15-30(32)34)16-17-29-22-28(23-39-2)35-41-29)37-20-18-36(19-21-37)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-17,22,24,31,33,38H,18-21,23H2,1-2H3/b17-16+
InChIKeyDXZLRGBLQJAYIP-WUKNDPDISA-N
XLogP5.62
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 67755642) is 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(/C=C/c2cccc(F)c2OC(C(C)O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)on1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The InChIKey is DXZLRGBLQJAYIP-WUKNDPDISA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-24(38)33(40-32-27(14-9-15-30(32)34)16-17-29-22-28(23-39-2)35-41-29)37-20-18-36(19-21-37)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-17,22,24,31,33,38H,18-21,23H2,1-2H3/b17-16+.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 557.67 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-1-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 67755642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).