3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine

C22H26I2N2O5 — CID 162259871

IUPAC3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine
SMILESC1COCCN1.O=C(O)c1cccc(I)c1.O=C(c1cccc(I)c1)N1CCOCC1
InChIInChI=1S/C11H12INO2.C7H5IO2.C4H9NO/c12-10-3-1-2-9(8-10)11(14)13-4-6-15-7-5-13;8-6-3-1-2-5(4-6)7(9)10;1-3-6-4-2-5-1/h1-3,8H,4-7H2;1-4H,(H,9,10);5H,1-4H2
InChIKeyZZCCEHQVOYBCIL-UHFFFAOYSA-N
MW652.27 g/mol
LogP3.36
Rot. Bonds2

About 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine

3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine (PubChem CID 162259871) has the molecular formula C22H26I2N2O5 and a molecular weight of 652.27 g/mol. Its IUPAC name is 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine.

Molecular Properties

Compound Name3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine
PubChem CID162259871
Molecular FormulaC22H26I2N2O5
Molecular Weight652.27 g/mol
Exact Mass651.99
IUPAC Name3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine
SMILESC1COCCN1.O=C(O)c1cccc(I)c1.O=C(c1cccc(I)c1)N1CCOCC1
InChIInChI=1S/C11H12INO2.C7H5IO2.C4H9NO/c12-10-3-1-2-9(8-10)11(14)13-4-6-15-7-5-13;8-6-3-1-2-5(4-6)7(9)10;1-3-6-4-2-5-1/h1-3,8H,4-7H2;1-4H,(H,9,10);5H,1-4H2
InChIKeyZZCCEHQVOYBCIL-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'}

Analyze 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine 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 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine?
The IUPAC name of 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine (CID 162259871) is 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine.
What is the SMILES notation for 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine?
The canonical SMILES for 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine is C1COCCN1.O=C(O)c1cccc(I)c1.O=C(c1cccc(I)c1)N1CCOCC1.
What is the InChIKey of 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine?
The InChIKey is ZZCCEHQVOYBCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2.C7H5IO2.C4H9NO/c12-10-3-1-2-9(8-10)11(14)13-4-6-15-7-5-13;8-6-3-1-2-5(4-6)7(9)10;1-3-6-4-2-5-1/h1-3,8H,4-7H2;1-4H,(H,9,10);5H,1-4H2.
What are the key properties of 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine?
3-iodobenzoic acid;(3-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 3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine is sourced from PubChem (CID 162259871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).