4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate

C18H22I3NO4 — CID 154609212

IUPAC4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate
SMILESCC(C)(OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I)C1CCNCC1
InChIInChI=1S/C18H22I3NO4/c1-18(2,11-5-7-22-8-6-11)26-16(24)4-3-15(23)25-17-13(20)9-12(19)10-14(17)21/h9-11,22H,3-8H2,1-2H3
InChIKeyNGHVKMLSMXBXBS-UHFFFAOYSA-N
MW697.09 g/mol
LogP4.51
Rot. Bonds6

About 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate

4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate (PubChem CID 154609212) has the molecular formula C18H22I3NO4 and a molecular weight of 697.09 g/mol. Its IUPAC name is 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate
PubChem CID154609212
Molecular FormulaC18H22I3NO4
Molecular Weight697.09 g/mol
Exact Mass696.87
IUPAC Name4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate
SMILESCC(C)(OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I)C1CCNCC1
InChIInChI=1S/C18H22I3NO4/c1-18(2,11-5-7-22-8-6-11)26-16(24)4-3-15(23)25-17-13(20)9-12(19)10-14(17)21/h9-11,22H,3-8H2,1-2H3
InChIKeyNGHVKMLSMXBXBS-UHFFFAOYSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.09
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
CID 166931063
2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 155075563
2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate
CID 170404310
[2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate
CID 154609304
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
2-piperidin-4-ylpropan-2-yl 5-phenylpentanoate
CID 155076614
bis(2-piperidin-4-ylpropan-2-yl) 2,2-dimethylpentanedioate
CID 155075566
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
2-piperidin-4-ylpropan-2-yl 3-bromo-5-iodobenzoate
CID 154609259
[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate
CID 154609301
2-piperidin-4-ylpropan-2-yl 6-bromohexanoate
CID 155605241

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate?
The IUPAC name of 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate (CID 154609212) is 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate.
What is the SMILES notation for 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate?
The canonical SMILES for 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate is CC(C)(OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I)C1CCNCC1.
What is the InChIKey of 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate?
The InChIKey is NGHVKMLSMXBXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22I3NO4/c1-18(2,11-5-7-22-8-6-11)26-16(24)4-3-15(23)25-17-13(20)9-12(19)10-14(17)21/h9-11,22H,3-8H2,1-2H3.
What are the key properties of 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate?
4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate has a molecular weight of 697.09 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate is sourced from PubChem (CID 154609212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).