dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate

C23H24BrNO5 — CID 169103687

IUPACdimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1C(=O)OC
InChIInChI=1S/C23H24BrNO5/c1-28-22(26)18-8-9-19(24)21(20(18)23(27)29-2)30-15-17-10-12-25(13-11-17)14-16-6-4-3-5-7-16/h3-10H,11-15H2,1-2H3
InChIKeyMUEACHGHGIJCFH-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.23
Rot. Bonds7

About dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate

dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate (PubChem CID 169103687) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate
PubChem CID169103687
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Namedimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1C(=O)OC
InChIInChI=1S/C23H24BrNO5/c1-28-22(26)18-8-9-19(24)21(20(18)23(27)29-2)30-15-17-10-12-25(13-11-17)14-16-6-4-3-5-7-16/h3-10H,11-15H2,1-2H3
InChIKeyMUEACHGHGIJCFH-UHFFFAOYSA-N
XLogP4.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate with MolForge

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Related Compounds

1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine
CID 164933785
1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine
CID 66652851
1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine
CID 177120343
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methanamine
CID 10330491
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol;ethane
CID 143581792
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-N-methylpropan-2-amine
CID 117205735
methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate
CID 170727955
1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole
CID 68554228
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
CID 75485433
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate (CID 169103687) is dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate is COC(=O)c1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate?
The InChIKey is MUEACHGHGIJCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-28-22(26)18-8-9-19(24)21(20(18)23(27)29-2)30-15-17-10-12-25(13-11-17)14-16-6-4-3-5-7-16/h3-10H,11-15H2,1-2H3.
What are the key properties of dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate?
dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate has a molecular weight of 474.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 169103687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).