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

C21H23NO5S — CID 87956133

IUPAC3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
SMILESCc1oc(-c2ccccc2)nc1COc1ccc(CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C21H23NO5S/c1-16-20(22-21(27-16)18-8-4-3-5-9-18)15-25-19-12-10-17(11-13-19)7-6-14-26-28(2,23)24/h3-5,8-13H,6-7,14-15H2,1-2H3
InChIKeyJKISWQZTURQLOJ-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.14
Rot. Bonds9

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

3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate (PubChem CID 87956133) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
PubChem CID87956133
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
SMILESCc1oc(-c2ccccc2)nc1COc1ccc(CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C21H23NO5S/c1-16-20(22-21(27-16)18-8-4-3-5-9-18)15-25-19-12-10-17(11-13-19)7-6-14-26-28(2,23)24/h3-5,8-13H,6-7,14-15H2,1-2H3
InChIKeyJKISWQZTURQLOJ-UHFFFAOYSA-N
XLogP4.14
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate
CID 87611836
5-methyl-2-phenyl-4-[[4-[5-(2H-tetrazol-5-yl)pentyl]phenoxy]methyl]-1,3-oxazole
CID 11761244
[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87611767
2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione
CID 22344648
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
(E)-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
CID 10980111
(2E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]propanoic acid
CID 10992528
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
(1R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanamine
CID 142052737
CID 89174438
CID 89174438
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate?
The IUPAC name of 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate (CID 87956133) is 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate?
The canonical SMILES for 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate is Cc1oc(-c2ccccc2)nc1COc1ccc(CCCOS(C)(=O)=O)cc1.
What is the InChIKey of 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate?
The InChIKey is JKISWQZTURQLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-16-20(22-21(27-16)18-8-4-3-5-9-18)15-25-19-12-10-17(11-13-19)7-6-14-26-28(2,23)24/h3-5,8-13H,6-7,14-15H2,1-2H3.
What are the key properties of 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate?
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate has a molecular weight of 401.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate is sourced from PubChem (CID 87956133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).