5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C24H18BrClN2O3 — CID 145431503

About 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145431503) has the molecular formula C24H18BrClN2O3 and a molecular weight of 497.78 g/mol. Its IUPAC name is 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145431503
• Molecular Formula: C24H18BrClN2O3
• Molecular Weight: 497.78 g/mol
• Exact Mass: 496.02
• IUPAC Name: 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(Br)cccc4C3)c(Cl)cc2C=O)c1
• InChI: InChI=1S/C24H18BrClN2O3/c25-21-3-1-2-17-7-19(4-5-20(17)21)31-24-9-23(18(13-29)8-22(24)26)30-14-16-6-15(10-27)11-28-12-16/h1-3,6,8-9,11-13,19H,4-5,7,14H2/t19-/m0/s1
• InChIKey: YNQBVVZURSOXDC-IBGZPJMESA-N
• XLogP: 5.70
• TPSA: 72.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.78
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 145431503) is 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(Br)cccc4C3)c(Cl)cc2C=O)c1.

What is the InChIKey of 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is YNQBVVZURSOXDC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18BrClN2O3/c25-21-3-1-2-17-7-19(4-5-20(17)21)31-24-9-23(18(13-29)8-22(24)26)30-14-16-6-15(10-27)11-28-12-16/h1-3,6,8-9,11-13,19H,4-5,7,14H2/t19-/m0/s1.

What are the key properties of 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 497.78 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145431503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).