3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate

C19H20BrNO3 — CID 78769298

IUPAC3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate
SMILESCc1cccc(CCCOC(=O)CCC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C19H20BrNO3/c1-14-4-2-5-17(21-14)6-3-13-24-19(23)12-11-18(22)15-7-9-16(20)10-8-15/h2,4-5,7-10H,3,6,11-13H2,1H3
InChIKeyBPEOXUNYQDLLTO-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.29
Rot. Bonds8

About 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate

3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 78769298) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID78769298
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate
SMILESCc1cccc(CCCOC(=O)CCC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C19H20BrNO3/c1-14-4-2-5-17(21-14)6-3-13-24-19(23)12-11-18(22)15-7-9-16(20)10-8-15/h2,4-5,7-10H,3,6,11-13H2,1H3
InChIKeyBPEOXUNYQDLLTO-UHFFFAOYSA-N
XLogP4.29
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methyl-2-pyridinyl)propyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 78769337
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate
CID 78838453
3-(6-methyl-2-pyridinyl)propyl 2-(4-acetamidophenyl)acetate
CID 78804341
3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137287411
2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
CID 55324989
3-(6-methyl-2-pyridinyl)propyl 4-(furan-2-carbonylamino)butanoate
CID 86977764
3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate
CID 78840516
methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 76856623
3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
CID 60564285
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate (CID 78769298) is 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate is Cc1cccc(CCCOC(=O)CCC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is BPEOXUNYQDLLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-14-4-2-5-17(21-14)6-3-13-24-19(23)12-11-18(22)15-7-9-16(20)10-8-15/h2,4-5,7-10H,3,6,11-13H2,1H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate?
3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 390.28 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 78769298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).