5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C35H42N2O10S — CID 175510183

About 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 175510183) has the molecular formula C35H42N2O10S and a molecular weight of 682.79 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• PubChem CID: 175510183
• Molecular Formula: C35H42N2O10S
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.26
• IUPAC Name: 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES: COc1cc(OC)c2c(=O)c(OCCCCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C35H42N2O10S/c1-23-9-11-26(12-10-23)48(39,40)37-16-14-36(15-17-37)13-7-8-18-46-35-32(38)31-27(42-3)21-25(41-2)22-28(31)47-33(35)24-19-29(43-4)34(45-6)30(20-24)44-5/h9-12,19-22H,7-8,13-18H2,1-6H3
• InChIKey: PXCBOFNWIXBSAY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 126.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	4.98
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-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The IUPAC name of 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 175510183) is 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

What is the SMILES notation for 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The canonical SMILES for 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCCCCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.

What is the InChIKey of 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The InChIKey is PXCBOFNWIXBSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O10S/c1-23-9-11-26(12-10-23)48(39,40)37-16-14-36(15-17-37)13-7-8-18-46-35-32(38)31-27(42-3)21-25(41-2)22-28(31)47-33(35)24-19-29(43-4)34(45-6)30(20-24)44-5/h9-12,19-22H,7-8,13-18H2,1-6H3.

What are the key properties of 5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 682.79 g/mol, XLogP of 4.98, 14 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-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 175510183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).