3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one

C17H17BrClNO2 — CID 153451291

IUPAC3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one
SMILESCC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC)c(Cl)c1
InChIInChI=1S/C17H17BrClNO2/c1-3-5-10-22-12-6-7-13(15(19)11-12)16-9-8-14(18)17(21)20(16)4-2/h6-7,9,11,14H,4,8,10H2,1-2H3
InChIKeyCDBNIOBGPAQDRN-UHFFFAOYSA-N
MW382.69 g/mol
LogP4.10
Rot. Bonds4

About 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one

3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one (PubChem CID 153451291) has the molecular formula C17H17BrClNO2 and a molecular weight of 382.69 g/mol. Its IUPAC name is 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one
PubChem CID153451291
Molecular FormulaC17H17BrClNO2
Molecular Weight382.69 g/mol
Exact Mass381.01
IUPAC Name3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one
SMILESCC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC)c(Cl)c1
InChIInChI=1S/C17H17BrClNO2/c1-3-5-10-22-12-6-7-13(15(19)11-12)16-9-8-14(18)17(21)20(16)4-2/h6-7,9,11,14H,4,8,10H2,1-2H3
InChIKeyCDBNIOBGPAQDRN-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.69
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-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

Related Compounds

3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one
CID 153451812
3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one
CID 153451938
6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
CID 153450943
3-bromo-6-(2-bromo-4-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one
CID 153450717
3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
CID 153451323
3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethylpyridin-2-one
CID 158306335
3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451057
1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153450365
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one
CID 153451135
3-bromo-1-ethyl-6-(2-ethylphenyl)-3,4-dihydropyridin-2-one
CID 153450543
6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450826

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one?
The IUPAC name of 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one (CID 153451291) is 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one is CC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC)c(Cl)c1.
What is the InChIKey of 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one?
The InChIKey is CDBNIOBGPAQDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO2/c1-3-5-10-22-12-6-7-13(15(19)11-12)16-9-8-14(18)17(21)20(16)4-2/h6-7,9,11,14H,4,8,10H2,1-2H3.
What are the key properties of 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one?
3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one has a molecular weight of 382.69 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).