1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione

C22H12I2O4 — CID 2850310

IUPAC1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(I)c1)c1ccc(C(=O)C(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C22H12I2O4/c23-17-5-1-3-15(11-17)21(27)19(25)13-7-9-14(10-8-13)20(26)22(28)16-4-2-6-18(24)12-16/h1-12H
InChIKeyBZRSFTDIMXYQIN-UHFFFAOYSA-N
MW594.14 g/mol
LogP5.03
Rot. Bonds6

About 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione

1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione (PubChem CID 2850310) has the molecular formula C22H12I2O4 and a molecular weight of 594.14 g/mol. Its IUPAC name is 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
PubChem CID2850310
Molecular FormulaC22H12I2O4
Molecular Weight594.14 g/mol
Exact Mass593.88
IUPAC Name1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(I)c1)c1ccc(C(=O)C(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C22H12I2O4/c23-17-5-1-3-15(11-17)21(27)19(25)13-7-9-14(10-8-13)20(26)22(28)16-4-2-6-18(24)12-16/h1-12H
InChIKeyBZRSFTDIMXYQIN-UHFFFAOYSA-N
XLogP5.03
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.14
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(3-iodobenzoyl)but-2-enenitrile
CID 58200810
(4-fluorophenyl)-(3-iodophenyl)methanone
CID 24722824
ethane;1-(3-iodophenyl)-2-methylpropan-1-one
CID 91347191
3-iodo-N'-(4-methylbenzoyl)benzohydrazide
CID 1127160
3-iodo-N'-(4-phenylbenzoyl)benzohydrazide
CID 1035001
(3-chloro-4-fluorophenyl)-(3-iodophenyl)methanone
CID 24723076
1-(3-iodophenyl)-2-phenylethanone
CID 24723883
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
tert-butyl 3-iodobenzoate
CID 18386959
CID 90811599
CID 90811599
(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
CID 91667323

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione?
The IUPAC name of 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione (CID 2850310) is 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione?
The canonical SMILES for 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione is O=C(C(=O)c1cccc(I)c1)c1ccc(C(=O)C(=O)c2cccc(I)c2)cc1.
What is the InChIKey of 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione?
The InChIKey is BZRSFTDIMXYQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12I2O4/c23-17-5-1-3-15(11-17)21(27)19(25)13-7-9-14(10-8-13)20(26)22(28)16-4-2-6-18(24)12-16/h1-12H.
What are the key properties of 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione?
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione has a molecular weight of 594.14 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione is sourced from PubChem (CID 2850310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).