3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one

C17H15IO — CID 5186975

IUPAC3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(C=CC(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C17H15IO/c1-12-3-4-13(2)15(11-12)7-10-17(19)14-5-8-16(18)9-6-14/h3-11H,1-2H3
InChIKeyWDYZJVHSVQGGNH-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.80
Rot. Bonds3

About 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one

3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one (PubChem CID 5186975) has the molecular formula C17H15IO and a molecular weight of 362.21 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
PubChem CID5186975
Molecular FormulaC17H15IO
Molecular Weight362.21 g/mol
Exact Mass362.02
IUPAC Name3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(C=CC(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C17H15IO/c1-12-3-4-13(2)15(11-12)7-10-17(19)14-5-8-16(18)9-6-14/h3-11H,1-2H3
InChIKeyWDYZJVHSVQGGNH-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 67828244
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4015705
2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920702
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(E)-3-(2,5-dimethylphenyl)prop-2-enoate
CID 7019631
(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8013758
(E)-1-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7945631
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
CID 91586373
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
(E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal
CID 132519698

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one (CID 5186975) is 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one is Cc1ccc(C)c(C=CC(=O)c2ccc(I)cc2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one?
The InChIKey is WDYZJVHSVQGGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO/c1-12-3-4-13(2)15(11-12)7-10-17(19)14-5-8-16(18)9-6-14/h3-11H,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one?
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one has a molecular weight of 362.21 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one is sourced from PubChem (CID 5186975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).