4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate

C20H26INO4 — CID 170393088

IUPAC4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate
SMILESCN1C(C)(C)CC(OC(=O)/C=C/C(=O)Oc2ccc(I)cc2)CC1(C)C
InChIInChI=1S/C20H26INO4/c1-19(2)12-16(13-20(3,4)22(19)5)26-18(24)11-10-17(23)25-15-8-6-14(21)7-9-15/h6-11,16H,12-13H2,1-5H3/b11-10+
InChIKeyMVMUGNJHDQDZTP-ZHACJKMWSA-N
MW471.34 g/mol
LogP3.95
Rot. Bonds4

About 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate

4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate (PubChem CID 170393088) has the molecular formula C20H26INO4 and a molecular weight of 471.34 g/mol. Its IUPAC name is 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate
PubChem CID170393088
Molecular FormulaC20H26INO4
Molecular Weight471.34 g/mol
Exact Mass471.09
IUPAC Name4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate
SMILESCN1C(C)(C)CC(OC(=O)/C=C/C(=O)Oc2ccc(I)cc2)CC1(C)C
InChIInChI=1S/C20H26INO4/c1-19(2)12-16(13-20(3,4)22(19)5)26-18(24)11-10-17(23)25-15-8-6-14(21)7-9-15/h6-11,16H,12-13H2,1-5H3/b11-10+
InChIKeyMVMUGNJHDQDZTP-ZHACJKMWSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate (CID 170393088) is 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate is CN1C(C)(C)CC(OC(=O)/C=C/C(=O)Oc2ccc(I)cc2)CC1(C)C.
What is the InChIKey of 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate?
The InChIKey is MVMUGNJHDQDZTP-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H26INO4/c1-19(2)12-16(13-20(3,4)22(19)5)26-18(24)11-10-17(23)25-15-8-6-14(21)7-9-15/h6-11,16H,12-13H2,1-5H3/b11-10+.
What are the key properties of 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate?
4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate has a molecular weight of 471.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate is sourced from PubChem (CID 170393088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).