2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione

C37H34N2O4 — CID 10721772

About 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione

2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione (PubChem CID 10721772) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione
• PubChem CID: 10721772
• Molecular Formula: C37H34N2O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione
• SMILES: O=C1C2=C(CCC=C2)C(=O)N1OC(c1ccc(OCc2ccc3ccccc3n2)c(-c2ccccc2)c1)C1CCCCC1
• InChI: InChI=1S/C37H34N2O4/c40-36-30-16-8-9-17-31(30)37(41)39(36)43-35(27-14-5-2-6-15-27)28-20-22-34(32(23-28)25-11-3-1-4-12-25)42-24-29-21-19-26-13-7-10-18-33(26)38-29/h1,3-4,7-8,10-13,16,18-23,27,35H,2,5-6,9,14-15,17,24H2
• InChIKey: XAJROHTWNGUDPJ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione?

The IUPAC name of 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione (CID 10721772) is 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione.

What is the SMILES notation for 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione?

The canonical SMILES for 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione is O=C1C2=C(CCC=C2)C(=O)N1OC(c1ccc(OCc2ccc3ccccc3n2)c(-c2ccccc2)c1)C1CCCCC1.

What is the InChIKey of 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione?

The InChIKey is XAJROHTWNGUDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4/c40-36-30-16-8-9-17-31(30)37(41)39(36)43-35(27-14-5-2-6-15-27)28-20-22-34(32(23-28)25-11-3-1-4-12-25)42-24-29-21-19-26-13-7-10-18-33(26)38-29/h1,3-4,7-8,10-13,16,18-23,27,35H,2,5-6,9,14-15,17,24H2.

What are the key properties of 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione?

2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione has a molecular weight of 570.69 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-[3-phenyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 10721772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).