3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile

C35H32BrClN2O5 — CID 160757945

About 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile

3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile (PubChem CID 160757945) has the molecular formula C35H32BrClN2O5 and a molecular weight of 676.01 g/mol. Its IUPAC name is 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 160757945
• Molecular Formula: C35H32BrClN2O5
• Molecular Weight: 676.01 g/mol
• Exact Mass: 674.12
• IUPAC Name: 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
• SMILES: CC(=O)CCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1OCc1cccc(C#N)c1
• InChI: InChI=1S/C35H32BrClN2O5/c1-23(40)5-4-12-39-20-28-16-30(37)33(18-32(28)43-21-25-7-2-6-24(15-25)19-38)44-22-27-8-3-9-29(35(27)36)26-10-11-31-34(17-26)42-14-13-41-31/h2-3,6-11,15-18,39H,4-5,12-14,20-22H2,1H3
• InChIKey: RXRGRAFYMYDDOJ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 89.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.01
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile (CID 160757945) is 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile is CC(=O)CCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1OCc1cccc(C#N)c1.

What is the InChIKey of 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile?

The InChIKey is RXRGRAFYMYDDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrClN2O5/c1-23(40)5-4-12-39-20-28-16-30(37)33(18-32(28)43-21-25-7-2-6-24(15-25)19-38)44-22-27-8-3-9-29(35(27)36)26-10-11-31-34(17-26)42-14-13-41-31/h2-3,6-11,15-18,39H,4-5,12-14,20-22H2,1H3.

What are the key properties of 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile?

3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 676.01 g/mol, XLogP of 8.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 160757945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).