1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate

C32H42IO6- — CID 59061654

IUPAC1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOc1ccc([I-]c2ccc(C)cc2)cc1)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C32H42IO6/c1-6-32(5,30(35)38-20-23-9-16-27-28(19-23)39-27)21-31(3,4)29(34)37-18-17-36-26-14-12-25(13-15-26)33-24-10-7-22(2)8-11-24/h7-8,10-15,23,27-28H,6,9,16-21H2,1-5H3/q-1
InChIKeyUPVCMHCWPQTBQP-UHFFFAOYSA-N
MW649.59 g/mol
LogP2.99
Rot. Bonds13

About 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 59061654) has the molecular formula C32H42IO6- and a molecular weight of 649.59 g/mol. Its IUPAC name is 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID59061654
Molecular FormulaC32H42IO6-
Molecular Weight649.59 g/mol
Exact Mass649.20
IUPAC Name1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOc1ccc([I-]c2ccc(C)cc2)cc1)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C32H42IO6/c1-6-32(5,30(35)38-20-23-9-16-27-28(19-23)39-27)21-31(3,4)29(34)37-18-17-36-26-14-12-25(13-15-26)33-24-10-7-22(2)8-11-24/h7-8,10-15,23,27-28H,6,9,16-21H2,1-5H3/q-1
InChIKeyUPVCMHCWPQTBQP-UHFFFAOYSA-N
XLogP2.99
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.59
LogP ≤ 52.99
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'}

Analyze 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 59061654) is 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCOc1ccc([I-]c2ccc(C)cc2)cc1)C(=O)OCC1CCC2OC2C1.
What is the InChIKey of 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is UPVCMHCWPQTBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42IO6/c1-6-32(5,30(35)38-20-23-9-16-27-28(19-23)39-27)21-31(3,4)29(34)37-18-17-36-26-14-12-25(13-15-26)33-24-10-7-22(2)8-11-24/h7-8,10-15,23,27-28H,6,9,16-21H2,1-5H3/q-1.
What are the key properties of 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 649.59 g/mol, XLogP of 2.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 59061654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).