1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one

C17H18INO2 — CID 153450365

IUPAC1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC#CCOc1ccc(C2=CCC(I)C(=O)N2CC)c(C)c1
InChIInChI=1S/C17H18INO2/c1-4-10-21-13-6-7-14(12(3)11-13)16-9-8-15(18)17(20)19(16)5-2/h1,6-7,9,11,15H,5,8,10H2,2-3H3
InChIKeyKTLXWUSLUNLDIT-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.40
Rot. Bonds4

About 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one

1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one (PubChem CID 153450365) has the molecular formula C17H18INO2 and a molecular weight of 395.24 g/mol. Its IUPAC name is 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
PubChem CID153450365
Molecular FormulaC17H18INO2
Molecular Weight395.24 g/mol
Exact Mass395.04
IUPAC Name1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC#CCOc1ccc(C2=CCC(I)C(=O)N2CC)c(C)c1
InChIInChI=1S/C17H18INO2/c1-4-10-21-13-6-7-14(12(3)11-13)16-9-8-15(18)17(20)19(16)5-2/h1,6-7,9,11,15H,5,8,10H2,2-3H3
InChIKeyKTLXWUSLUNLDIT-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The IUPAC name of 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one (CID 153450365) is 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one is C#CCOc1ccc(C2=CCC(I)C(=O)N2CC)c(C)c1.
What is the InChIKey of 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The InChIKey is KTLXWUSLUNLDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO2/c1-4-10-21-13-6-7-14(12(3)11-13)16-9-8-15(18)17(20)19(16)5-2/h1,6-7,9,11,15H,5,8,10H2,2-3H3.
What are the key properties of 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one has a molecular weight of 395.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153450365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).