3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile

C38H40N2O3 — CID 158089996

About 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile

3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile (PubChem CID 158089996) has the molecular formula C38H40N2O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile
• PubChem CID: 158089996
• Molecular Formula: C38H40N2O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.30
• IUPAC Name: 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile
• SMILES: CC(=O)CCCNCc1c(OCc2cccc(C#N)c2)cc(OCc2cccc(-c3ccccc3C)c2C)c2c1CCC2
• InChI: InChI=1S/C38H40N2O3/c1-26-10-4-5-15-32(26)33-16-7-14-31(28(33)3)25-43-37-21-38(42-24-30-13-6-12-29(20-30)22-39)36(34-17-8-18-35(34)37)23-40-19-9-11-27(2)41/h4-7,10,12-16,20-21,40H,8-9,11,17-19,23-25H2,1-3H3
• InChIKey: JHIUFPWHHJYCAM-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile?

The IUPAC name of 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile (CID 158089996) is 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile?

The canonical SMILES for 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile is CC(=O)CCCNCc1c(OCc2cccc(C#N)c2)cc(OCc2cccc(-c3ccccc3C)c2C)c2c1CCC2.

What is the InChIKey of 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile?

The InChIKey is JHIUFPWHHJYCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O3/c1-26-10-4-5-15-32(26)33-16-7-14-31(28(33)3)25-43-37-21-38(42-24-30-13-6-12-29(20-30)22-39)36(34-17-8-18-35(34)37)23-40-19-9-11-27(2)41/h4-7,10,12-16,20-21,40H,8-9,11,17-19,23-25H2,1-3H3.

What are the key properties of 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile?

3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile has a molecular weight of 572.75 g/mol, XLogP of 7.95, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 158089996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).