propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C18H22BrNO5 — CID 2897970

IUPACpropan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOc1cc(C2CC(=O)NC(C)=C2C(=O)OC(C)C)c(OC)cc1Br
InChIInChI=1S/C18H22BrNO5/c1-9(2)25-18(22)17-10(3)20-16(21)7-12(17)11-6-15(24-5)13(19)8-14(11)23-4/h6,8-9,12H,7H2,1-5H3,(H,20,21)
InChIKeyRYHJURYRCDBEDK-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.30
Rot. Bonds5

About propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2897970) has the molecular formula C18H22BrNO5 and a molecular weight of 412.28 g/mol. Its IUPAC name is propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2897970
Molecular FormulaC18H22BrNO5
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Namepropan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOc1cc(C2CC(=O)NC(C)=C2C(=O)OC(C)C)c(OC)cc1Br
InChIInChI=1S/C18H22BrNO5/c1-9(2)25-18(22)17-10(3)20-16(21)7-12(17)11-6-15(24-5)13(19)8-14(11)23-4/h6,8-9,12H,7H2,1-5H3,(H,20,21)
InChIKeyRYHJURYRCDBEDK-UHFFFAOYSA-N
XLogP3.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2897970) is propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COc1cc(C2CC(=O)NC(C)=C2C(=O)OC(C)C)c(OC)cc1Br.
What is the InChIKey of propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is RYHJURYRCDBEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO5/c1-9(2)25-18(22)17-10(3)20-16(21)7-12(17)11-6-15(24-5)13(19)8-14(11)23-4/h6,8-9,12H,7H2,1-5H3,(H,20,21).
What are the key properties of propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2897970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).