5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C40H39NO9S — CID 167313415

About 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 167313415) has the molecular formula C40H39NO9S and a molecular weight of 709.82 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• PubChem CID: 167313415
• Molecular Formula: C40H39NO9S
• Molecular Weight: 709.82 g/mol
• Exact Mass: 709.23
• IUPAC Name: 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES: COc1cccc(-c2cc(SCCCCOc3c(-c4cc(OC)c(OC)c(OC)c4)oc4cc(OC)cc(OC)c4c3=O)c3ccccc3n2)c1
• InChI: InChI=1S/C40H39NO9S/c1-43-26-13-11-12-24(18-26)30-23-35(28-14-7-8-15-29(28)41-30)51-17-10-9-16-49-40-37(42)36-31(45-3)21-27(44-2)22-32(36)50-38(40)25-19-33(46-4)39(48-6)34(20-25)47-5/h7-8,11-15,18-23H,9-10,16-17H2,1-6H3
• InChIKey: XVWSNEHTHLFSDE-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 107.71 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.82
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The IUPAC name of 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 167313415) is 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

What is the SMILES notation for 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The canonical SMILES for 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cccc(-c2cc(SCCCCOc3c(-c4cc(OC)c(OC)c(OC)c4)oc4cc(OC)cc(OC)c4c3=O)c3ccccc3n2)c1.

What is the InChIKey of 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The InChIKey is XVWSNEHTHLFSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO9S/c1-43-26-13-11-12-24(18-26)30-23-35(28-14-7-8-15-29(28)41-30)51-17-10-9-16-49-40-37(42)36-31(45-3)21-27(44-2)22-32(36)50-38(40)25-19-33(46-4)39(48-6)34(20-25)47-5/h7-8,11-15,18-23H,9-10,16-17H2,1-6H3.

What are the key properties of 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 709.82 g/mol, XLogP of 8.68, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 167313415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).