5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde

C20H18BrNO3 — CID 9006939

IUPAC5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCC(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H18BrNO3/c21-18-6-7-19(17(12-18)13-23)25-14-20(24)22-10-8-16(9-11-22)15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2
InChIKeyCKJSTSGLQRRNGI-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.96
Rot. Bonds5

About 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde

5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde (PubChem CID 9006939) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde
PubChem CID9006939
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCC(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H18BrNO3/c21-18-6-7-19(17(12-18)13-23)25-14-20(24)22-10-8-16(9-11-22)15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2
InChIKeyCKJSTSGLQRRNGI-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]naphthalene-1-carbaldehyde
CID 9009861
5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde
CID 38900645
2-(2-chloro-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8587566
5-bromo-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzaldehyde
CID 7820189
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(2-chloro-4-fluorophenoxy)acetate
CID 8565655
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-phenoxyacetate
CID 9018269
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559821
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 9201424
2-(4-benzoylphenoxy)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 112800392
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde?
The IUPAC name of 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde (CID 9006939) is 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde?
The canonical SMILES for 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde is O=Cc1cc(Br)ccc1OCC(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde?
The InChIKey is CKJSTSGLQRRNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c21-18-6-7-19(17(12-18)13-23)25-14-20(24)22-10-8-16(9-11-22)15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2.
What are the key properties of 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde?
5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde has a molecular weight of 400.27 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 9006939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).