diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate

C20H22BrNO5 — CID 44551352

IUPACdiethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Br)cc2)C(C)=C(C(C)=O)C1
InChIInChI=1S/C20H22BrNO5/c1-5-26-19(24)17-11-16(13(4)23)12(3)22(18(17)20(25)27-6-2)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3
InChIKeySYWNVBVQHGENGQ-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.90
Rot. Bonds6

About diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate

diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 44551352) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
PubChem CID44551352
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Namediethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Br)cc2)C(C)=C(C(C)=O)C1
InChIInChI=1S/C20H22BrNO5/c1-5-26-19(24)17-11-16(13(4)23)12(3)22(18(17)20(25)27-6-2)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3
InChIKeySYWNVBVQHGENGQ-UHFFFAOYSA-N
XLogP3.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551350
triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate
CID 44551535
Diethyl 1-(4-bromophenyl)azepine-2,3-dicarboxylate
CID 101802127
triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
CID 134843909
methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162412200
Ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11595476
diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 44551355
diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate
CID 67577969
Diethyl 2-(2-bromoanilino)-3-butylbut-2-enedioate
CID 67577970
Triethyl 1-(4-bromophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175188231
ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate
CID 23266680
diethyl 5-acetyl-6-methyl-1-phenyl-4H-pyridine-2,3-dicarboxylate
CID 44551349

Frequently Asked Questions

What is the IUPAC name of diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate (CID 44551352) is diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Br)cc2)C(C)=C(C(C)=O)C1.
What is the InChIKey of diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is SYWNVBVQHGENGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-5-26-19(24)17-11-16(13(4)23)12(3)22(18(17)20(25)27-6-2)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3.
What are the key properties of diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate?
diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 436.30 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 44551352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).