3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate

C26H34IO6- — CID 59061630

IUPAC3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate
SMILESCc1ccc([I-]c2ccc(OCC(=O)OCCCOCC(C)(C)COCC3CO3)cc2)cc1
InChIInChI=1S/C26H34IO6/c1-20-5-7-21(8-6-20)27-22-9-11-23(12-10-22)33-17-25(28)31-14-4-13-29-18-26(2,3)19-30-15-24-16-32-24/h5-12,24H,4,13-19H2,1-3H3/q-1
InChIKeyYHCLPCSIKJSNPF-UHFFFAOYSA-N
MW569.46 g/mol
LogP0.89
Rot. Bonds15

About 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate

3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate (PubChem CID 59061630) has the molecular formula C26H34IO6- and a molecular weight of 569.46 g/mol. Its IUPAC name is 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate.

Molecular Properties

Compound Name3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate
PubChem CID59061630
Molecular FormulaC26H34IO6-
Molecular Weight569.46 g/mol
Exact Mass569.14
IUPAC Name3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate
SMILESCc1ccc([I-]c2ccc(OCC(=O)OCCCOCC(C)(C)COCC3CO3)cc2)cc1
InChIInChI=1S/C26H34IO6/c1-20-5-7-21(8-6-20)27-22-9-11-23(12-10-22)33-17-25(28)31-14-4-13-29-18-26(2,3)19-30-15-24-16-32-24/h5-12,24H,4,13-19H2,1-3H3/q-1
InChIKeyYHCLPCSIKJSNPF-UHFFFAOYSA-N
XLogP0.89
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate?
The IUPAC name of 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate (CID 59061630) is 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate.
What is the SMILES notation for 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate?
The canonical SMILES for 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate is Cc1ccc([I-]c2ccc(OCC(=O)OCCCOCC(C)(C)COCC3CO3)cc2)cc1.
What is the InChIKey of 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate?
The InChIKey is YHCLPCSIKJSNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34IO6/c1-20-5-7-21(8-6-20)27-22-9-11-23(12-10-22)33-17-25(28)31-14-4-13-29-18-26(2,3)19-30-15-24-16-32-24/h5-12,24H,4,13-19H2,1-3H3/q-1.
What are the key properties of 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate?
3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate has a molecular weight of 569.46 g/mol, XLogP of 0.89, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate is sourced from PubChem (CID 59061630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).