2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone

C34H43N3O5 — CID 67723851

IUPAC2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone
SMILESCOCc1cc(C=Cc2ccccc2OCC(O)CN2CCN(C(=O)C(c3ccccc3)C3CCCCC3)CC2)on1
InChIInChI=1S/C34H43N3O5/c1-40-24-29-22-31(42-35-29)17-16-26-10-8-9-15-32(26)41-25-30(38)23-36-18-20-37(21-19-36)34(39)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2,4-5,8-12,15-17,22,28,30,33,38H,3,6-7,13-14,18-21,23-25H2,1H3
InChIKeyXOLMDCOGNDIQEU-UHFFFAOYSA-N
MW573.73 g/mol
LogP5.24
Rot. Bonds12

About 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone

2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 67723851) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone
PubChem CID67723851
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone
SMILESCOCc1cc(C=Cc2ccccc2OCC(O)CN2CCN(C(=O)C(c3ccccc3)C3CCCCC3)CC2)on1
InChIInChI=1S/C34H43N3O5/c1-40-24-29-22-31(42-35-29)17-16-26-10-8-9-15-32(26)41-25-30(38)23-36-18-20-37(21-19-36)34(39)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2,4-5,8-12,15-17,22,28,30,33,38H,3,6-7,13-14,18-21,23-25H2,1H3
InChIKeyXOLMDCOGNDIQEU-UHFFFAOYSA-N
XLogP5.24
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone (CID 67723851) is 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone is COCc1cc(C=Cc2ccccc2OCC(O)CN2CCN(C(=O)C(c3ccccc3)C3CCCCC3)CC2)on1.
What is the InChIKey of 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is XOLMDCOGNDIQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-40-24-29-22-31(42-35-29)17-16-26-10-8-9-15-32(26)41-25-30(38)23-36-18-20-37(21-19-36)34(39)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2,4-5,8-12,15-17,22,28,30,33,38H,3,6-7,13-14,18-21,23-25H2,1H3.
What are the key properties of 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone?
2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 573.73 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67723851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).