(3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone

C13H5Cl4IO — CID 105349171

IUPAC(3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESO=C(c1cccc(I)c1)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl4IO/c14-8-5-9(15)11(16)12(17)10(8)13(19)6-2-1-3-7(18)4-6/h1-5H
InChIKeyILJZKRWRGNIZQK-UHFFFAOYSA-N
MW445.90 g/mol
LogP6.14
Rot. Bonds2

About (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone

(3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone (PubChem CID 105349171) has the molecular formula C13H5Cl4IO and a molecular weight of 445.90 g/mol. Its IUPAC name is (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone.

Molecular Properties

Compound Name(3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
PubChem CID105349171
Molecular FormulaC13H5Cl4IO
Molecular Weight445.90 g/mol
Exact Mass443.81
IUPAC Name(3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESO=C(c1cccc(I)c1)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl4IO/c14-8-5-9(15)11(16)12(17)10(8)13(19)6-2-1-3-7(18)4-6/h1-5H
InChIKeyILJZKRWRGNIZQK-UHFFFAOYSA-N
XLogP6.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The IUPAC name of (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone (CID 105349171) is (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone.
What is the SMILES notation for (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The canonical SMILES for (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone is O=C(c1cccc(I)c1)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The InChIKey is ILJZKRWRGNIZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl4IO/c14-8-5-9(15)11(16)12(17)10(8)13(19)6-2-1-3-7(18)4-6/h1-5H.
What are the key properties of (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
(3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone has a molecular weight of 445.90 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-(2,3,4,6-tetrachlorophenyl)methanone is sourced from PubChem (CID 105349171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).