[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate

C23H27NO6S — CID 87611836

IUPAC[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate
SMILESCCOC(CCOS(C)(=O)=O)c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C23H27NO6S/c1-4-27-22(14-15-29-31(3,25)26)18-10-12-20(13-11-18)28-16-21-17(2)30-23(24-21)19-8-6-5-7-9-19/h5-13,22H,4,14-16H2,1-3H3
InChIKeyQEMJYCNBVVICCG-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.67
Rot. Bonds11

About [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate

[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate (PubChem CID 87611836) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate
PubChem CID87611836
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate
SMILESCCOC(CCOS(C)(=O)=O)c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C23H27NO6S/c1-4-27-22(14-15-29-31(3,25)26)18-10-12-20(13-11-18)28-16-21-17(2)30-23(24-21)19-8-6-5-7-9-19/h5-13,22H,4,14-16H2,1-3H3
InChIKeyQEMJYCNBVVICCG-UHFFFAOYSA-N
XLogP4.67
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-5-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-1-amine
CID 68882089
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
CID 87956133
(1R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanamine
CID 142052737
3-ethoxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 68883601
methyl 2-hydroxy-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetate
CID 15280381
2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid
CID 68882836
benzyl N-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl]carbamate
CID 68883786
(E)-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
CID 10980111
2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid
CID 68882838
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87611767
benzyl N-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl]carbamate
CID 68883788

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate?
The IUPAC name of [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate (CID 87611836) is [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate.
What is the SMILES notation for [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate?
The canonical SMILES for [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate is CCOC(CCOS(C)(=O)=O)c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1.
What is the InChIKey of [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate?
The InChIKey is QEMJYCNBVVICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-4-27-22(14-15-29-31(3,25)26)18-10-12-20(13-11-18)28-16-21-17(2)30-23(24-21)19-8-6-5-7-9-19/h5-13,22H,4,14-16H2,1-3H3.
What are the key properties of [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate?
[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate has a molecular weight of 445.54 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate is sourced from PubChem (CID 87611836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).