2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate

C27H33I2NO5 — CID 170393172

IUPAC2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate
SMILESCN1C(C)(C)CC(OC(=O)c2ccc(C(C)(C)OC(=O)c3cc(I)cc(I)c3O)cc2)CC1(C)C
InChIInChI=1S/C27H33I2NO5/c1-25(2)14-19(15-26(3,4)30(25)7)34-23(32)16-8-10-17(11-9-16)27(5,6)35-24(33)20-12-18(28)13-21(29)22(20)31/h8-13,19,31H,14-15H2,1-7H3
InChIKeyONKSUNMAGVMJMY-UHFFFAOYSA-N
MW705.37 g/mol
LogP6.50
Rot. Bonds5

About 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate

2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate (PubChem CID 170393172) has the molecular formula C27H33I2NO5 and a molecular weight of 705.37 g/mol. Its IUPAC name is 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate.

Molecular Properties

Compound Name2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate
PubChem CID170393172
Molecular FormulaC27H33I2NO5
Molecular Weight705.37 g/mol
Exact Mass705.04
IUPAC Name2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate
SMILESCN1C(C)(C)CC(OC(=O)c2ccc(C(C)(C)OC(=O)c3cc(I)cc(I)c3O)cc2)CC1(C)C
InChIInChI=1S/C27H33I2NO5/c1-25(2)14-19(15-26(3,4)30(25)7)34-23(32)16-8-10-17(11-9-16)27(5,6)35-24(33)20-12-18(28)13-21(29)22(20)31/h8-13,19,31H,14-15H2,1-7H3
InChIKeyONKSUNMAGVMJMY-UHFFFAOYSA-N
XLogP6.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.37
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate 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 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate?
The IUPAC name of 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate (CID 170393172) is 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate.
What is the SMILES notation for 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate?
The canonical SMILES for 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate is CN1C(C)(C)CC(OC(=O)c2ccc(C(C)(C)OC(=O)c3cc(I)cc(I)c3O)cc2)CC1(C)C.
What is the InChIKey of 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate?
The InChIKey is ONKSUNMAGVMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33I2NO5/c1-25(2)14-19(15-26(3,4)30(25)7)34-23(32)16-8-10-17(11-9-16)27(5,6)35-24(33)20-12-18(28)13-21(29)22(20)31/h8-13,19,31H,14-15H2,1-7H3.
What are the key properties of 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate?
2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate has a molecular weight of 705.37 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylphenyl]propan-2-yl 2-hydroxy-3,5-diiodobenzoate is sourced from PubChem (CID 170393172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).