2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide

C22H28INO3 — CID 70191549

IUPAC2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide
SMILESCOc1ccc(-c2ccccc2OC(C)C)c(C2=[N+](C)C(C)(C)CO2)c1.[I-]
InChIInChI=1S/C22H28NO3.HI/c1-15(2)26-20-10-8-7-9-18(20)17-12-11-16(24-6)13-19(17)21-23(5)22(3,4)14-25-21;/h7-13,15H,14H2,1-6H3;1H/q+1;/p-1
InChIKeyMNJVIIINKYCGQK-UHFFFAOYSA-M
MW481.37 g/mol
LogP1.35
Rot. Bonds5

About 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide

2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide (PubChem CID 70191549) has the molecular formula C22H28INO3 and a molecular weight of 481.37 g/mol. Its IUPAC name is 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide.

Molecular Properties

Compound Name2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide
PubChem CID70191549
Molecular FormulaC22H28INO3
Molecular Weight481.37 g/mol
Exact Mass481.11
IUPAC Name2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide
SMILESCOc1ccc(-c2ccccc2OC(C)C)c(C2=[N+](C)C(C)(C)CO2)c1.[I-]
InChIInChI=1S/C22H28NO3.HI/c1-15(2)26-20-10-8-7-9-18(20)17-12-11-16(24-6)13-19(17)21-23(5)22(3,4)14-25-21;/h7-13,15H,14H2,1-6H3;1H/q+1;/p-1
InChIKeyMNJVIIINKYCGQK-UHFFFAOYSA-M
XLogP1.35
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide?
The IUPAC name of 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide (CID 70191549) is 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide.
What is the SMILES notation for 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide?
The canonical SMILES for 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide is COc1ccc(-c2ccccc2OC(C)C)c(C2=[N+](C)C(C)(C)CO2)c1.[I-].
What is the InChIKey of 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide?
The InChIKey is MNJVIIINKYCGQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO3.HI/c1-15(2)26-20-10-8-7-9-18(20)17-12-11-16(24-6)13-19(17)21-23(5)22(3,4)14-25-21;/h7-13,15H,14H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide?
2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide has a molecular weight of 481.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-(2-propan-2-yloxyphenyl)phenyl]-3,4,4-trimethyl-5H-1,3-oxazol-3-ium iodide is sourced from PubChem (CID 70191549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).