1,3-bis(4-iodophenoxy)propan-2-one

C15H12I2O3 — CID 90678208

IUPAC1,3-bis(4-iodophenoxy)propan-2-one
SMILESO=C(COc1ccc(I)cc1)COc1ccc(I)cc1
InChIInChI=1S/C15H12I2O3/c16-11-1-5-14(6-2-11)19-9-13(18)10-20-15-7-3-12(17)4-8-15/h1-8H,9-10H2
InChIKeyNUCMQUVHGPEHLB-UHFFFAOYSA-N
MW494.07 g/mol
LogP3.92
Rot. Bonds6

About 1,3-bis(4-iodophenoxy)propan-2-one

1,3-bis(4-iodophenoxy)propan-2-one (PubChem CID 90678208) has the molecular formula C15H12I2O3 and a molecular weight of 494.07 g/mol. Its IUPAC name is 1,3-bis(4-iodophenoxy)propan-2-one.

Molecular Properties

Compound Name1,3-bis(4-iodophenoxy)propan-2-one
PubChem CID90678208
Molecular FormulaC15H12I2O3
Molecular Weight494.07 g/mol
Exact Mass493.89
IUPAC Name1,3-bis(4-iodophenoxy)propan-2-one
SMILESO=C(COc1ccc(I)cc1)COc1ccc(I)cc1
InChIInChI=1S/C15H12I2O3/c16-11-1-5-14(6-2-11)19-9-13(18)10-20-15-7-3-12(17)4-8-15/h1-8H,9-10H2
InChIKeyNUCMQUVHGPEHLB-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.07
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-iodophenoxy)propan-2-one?
The IUPAC name of 1,3-bis(4-iodophenoxy)propan-2-one (CID 90678208) is 1,3-bis(4-iodophenoxy)propan-2-one.
What is the SMILES notation for 1,3-bis(4-iodophenoxy)propan-2-one?
The canonical SMILES for 1,3-bis(4-iodophenoxy)propan-2-one is O=C(COc1ccc(I)cc1)COc1ccc(I)cc1.
What is the InChIKey of 1,3-bis(4-iodophenoxy)propan-2-one?
The InChIKey is NUCMQUVHGPEHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12I2O3/c16-11-1-5-14(6-2-11)19-9-13(18)10-20-15-7-3-12(17)4-8-15/h1-8H,9-10H2.
What are the key properties of 1,3-bis(4-iodophenoxy)propan-2-one?
1,3-bis(4-iodophenoxy)propan-2-one has a molecular weight of 494.07 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-iodophenoxy)propan-2-one is sourced from PubChem (CID 90678208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).