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

C17H17IO2 — CID 60626864

IUPAC1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one
SMILESCc1ccc(C(=O)C(C)Oc2ccc(I)cc2)cc1C
InChIInChI=1S/C17H17IO2/c1-11-4-5-14(10-12(11)2)17(19)13(3)20-16-8-6-15(18)7-9-16/h4-10,13H,1-3H3
InChIKeyQLIAIDJFQLMLBJ-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.56
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one (PubChem CID 60626864) has the molecular formula C17H17IO2 and a molecular weight of 380.23 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one
PubChem CID60626864
Molecular FormulaC17H17IO2
Molecular Weight380.23 g/mol
Exact Mass380.03
IUPAC Name1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one
SMILESCc1ccc(C(=O)C(C)Oc2ccc(I)cc2)cc1C
InChIInChI=1S/C17H17IO2/c1-11-4-5-14(10-12(11)2)17(19)13(3)20-16-8-6-15(18)7-9-16/h4-10,13H,1-3H3
InChIKeyQLIAIDJFQLMLBJ-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
1-(3,4-dimethylphenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43413219
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 3597049
2-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 65201081
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314
2-(2,4-dichlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60625931
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
2-(2-bromo-4-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60626851
(2R)-2-(3,4-dimethylphenoxy)propanoyl chloride
CID 51663756
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 114674182

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one (CID 60626864) is 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one is Cc1ccc(C(=O)C(C)Oc2ccc(I)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one?
The InChIKey is QLIAIDJFQLMLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO2/c1-11-4-5-14(10-12(11)2)17(19)13(3)20-16-8-6-15(18)7-9-16/h4-10,13H,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one?
1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one has a molecular weight of 380.23 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one is sourced from PubChem (CID 60626864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).