4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine

C22H26I2N2O5 — CID 162077831

IUPAC4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine
SMILESC1COCCN1.O=C(O)c1ccc(I)cc1.O=C(c1ccc(I)cc1)N1CCOCC1
InChIInChI=1S/C11H12INO2.C7H5IO2.C4H9NO/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h1-4H,5-8H2;1-4H,(H,9,10);5H,1-4H2
InChIKeyZBYBTTSJFAIICQ-UHFFFAOYSA-N
MW652.27 g/mol
LogP3.36
Rot. Bonds2

About 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine

4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine (PubChem CID 162077831) has the molecular formula C22H26I2N2O5 and a molecular weight of 652.27 g/mol. Its IUPAC name is 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine.

Molecular Properties

Compound Name4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine
PubChem CID162077831
Molecular FormulaC22H26I2N2O5
Molecular Weight652.27 g/mol
Exact Mass651.99
IUPAC Name4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine
SMILESC1COCCN1.O=C(O)c1ccc(I)cc1.O=C(c1ccc(I)cc1)N1CCOCC1
InChIInChI=1S/C11H12INO2.C7H5IO2.C4H9NO/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h1-4H,5-8H2;1-4H,(H,9,10);5H,1-4H2
InChIKeyZBYBTTSJFAIICQ-UHFFFAOYSA-N
XLogP3.36
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.27
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine
CID 162259871
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
morpholin-4-yl-[4-(piperidin-4-ylmethyl)phenyl]methanone;hydrochloride
CID 18539099
lithium 4-(morpholine-4-carbonyl)benzoate
CID 142428468
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
N-[4-(morpholine-4-carbonyl)phenyl]morpholine-2-carboxamide;hydrochloride
CID 119712395
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119963161
4-iodobenzoic acid;nickel
CID 54603201
[4-(2,2-dimethylpropyl)phenyl]-morpholin-4-ylmethanone
CID 58674996
3-[4-(morpholine-4-carbonyl)phenyl]propanoic acid
CID 28760123

Frequently Asked Questions

What is the IUPAC name of 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine?
The IUPAC name of 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine (CID 162077831) is 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine.
What is the SMILES notation for 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine?
The canonical SMILES for 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine is C1COCCN1.O=C(O)c1ccc(I)cc1.O=C(c1ccc(I)cc1)N1CCOCC1.
What is the InChIKey of 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine?
The InChIKey is ZBYBTTSJFAIICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2.C7H5IO2.C4H9NO/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h1-4H,5-8H2;1-4H,(H,9,10);5H,1-4H2.
What are the key properties of 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine?
4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine has a molecular weight of 652.27 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobenzoic acid;(4-iodophenyl)-morpholin-4-ylmethanone;morpholine is sourced from PubChem (CID 162077831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).