4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate

C25H24N2O5S — CID 10457164

IUPAC4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCOc1ccc(-c2ccc(-c3cnc(-c4cc[n+](CCCCS(=O)(=O)[O-])cc4)o3)cc2)cc1
InChIInChI=1S/C25H24N2O5S/c1-31-23-10-8-20(9-11-23)19-4-6-21(7-5-19)24-18-26-25(32-24)22-12-15-27(16-13-22)14-2-3-17-33(28,29)30/h4-13,15-16,18H,2-3,14,17H2,1H3
InChIKeyJBRSBHIFJTUQOE-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.30
Rot. Bonds9

About 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate

4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 10457164) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
PubChem CID10457164
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCOc1ccc(-c2ccc(-c3cnc(-c4cc[n+](CCCCS(=O)(=O)[O-])cc4)o3)cc2)cc1
InChIInChI=1S/C25H24N2O5S/c1-31-23-10-8-20(9-11-23)19-4-6-21(7-5-19)24-18-26-25(32-24)22-12-15-27(16-13-22)14-2-3-17-33(28,29)30/h4-13,15-16,18H,2-3,14,17H2,1H3
InChIKeyJBRSBHIFJTUQOE-UHFFFAOYSA-N
XLogP4.30
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate with MolForge

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Related Compounds

2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid
CID 10361157
2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
CID 10454686
4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10692193
[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate
CID 88703781
2-(4-methoxyphenyl)-5-pyridin-4-yl-1,3-oxazole
CID 10422311
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
4-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]sulfonylmorpholine
CID 3570882
2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate
CID 17389446
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102345414
2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole
CID 1397741
2-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,3-oxazole
CID 58157224
5-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-methylaniline
CID 143054394

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 10457164) is 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate is COc1ccc(-c2ccc(-c3cnc(-c4cc[n+](CCCCS(=O)(=O)[O-])cc4)o3)cc2)cc1.
What is the InChIKey of 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is JBRSBHIFJTUQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-31-23-10-8-20(9-11-23)19-4-6-21(7-5-19)24-18-26-25(32-24)22-12-15-27(16-13-22)14-2-3-17-33(28,29)30/h4-13,15-16,18H,2-3,14,17H2,1H3.
What are the key properties of 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate?
4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 464.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 10457164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).