(4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate

C22H24INO4 — CID 162508509

IUPAC(4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate
SMILESCC(C)(I)C(=O)Oc1ccc(C(=O)OC2(c3ccccc3)CCNCC2)cc1
InChIInChI=1S/C22H24INO4/c1-21(2,23)20(26)27-18-10-8-16(9-11-18)19(25)28-22(12-14-24-15-13-22)17-6-4-3-5-7-17/h3-11,24H,12-15H2,1-2H3
InChIKeyBDEQANRRINIHHM-UHFFFAOYSA-N
MW493.34 g/mol
LogP4.24
Rot. Bonds5

About (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate

(4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate (PubChem CID 162508509) has the molecular formula C22H24INO4 and a molecular weight of 493.34 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate
PubChem CID162508509
Molecular FormulaC22H24INO4
Molecular Weight493.34 g/mol
Exact Mass493.08
IUPAC Name(4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate
SMILESCC(C)(I)C(=O)Oc1ccc(C(=O)OC2(c3ccccc3)CCNCC2)cc1
InChIInChI=1S/C22H24INO4/c1-21(2,23)20(26)27-18-10-8-16(9-11-18)19(25)28-22(12-14-24-15-13-22)17-6-4-3-5-7-17/h3-11,24H,12-15H2,1-2H3
InChIKeyBDEQANRRINIHHM-UHFFFAOYSA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylpiperidin-4-yl) 4-bromobenzoate
CID 167315681
(4-phenylpiperidin-4-yl) 4-propylbenzoate
CID 167316093
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-4-yl) 3,4-dimethoxybenzoate
CID 167316365
[4-(3-fluorophenyl)piperidin-4-yl] 2-iodo-2-methylpropanoate
CID 162509335
(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate
CID 162508404
(4-phenylpiperidin-4-yl) 2,5-dimethoxybenzoate
CID 163889911
(4-phenylpiperidin-4-yl) 3-cyanobenzoate
CID 170255790
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
[4-(4-methoxyphenyl)piperidin-4-yl] 2,2-dimethylpropanoate
CID 174809929
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
(4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate
CID 167314736

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate (CID 162508509) is (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate is CC(C)(I)C(=O)Oc1ccc(C(=O)OC2(c3ccccc3)CCNCC2)cc1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate?
The InChIKey is BDEQANRRINIHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24INO4/c1-21(2,23)20(26)27-18-10-8-16(9-11-18)19(25)28-22(12-14-24-15-13-22)17-6-4-3-5-7-17/h3-11,24H,12-15H2,1-2H3.
What are the key properties of (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate?
(4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate has a molecular weight of 493.34 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate is sourced from PubChem (CID 162508509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).