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

C34H39FN2O10S — CID 175510192

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

3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 175510192) has the molecular formula C34H39FN2O10S and a molecular weight of 686.76 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• PubChem CID: 175510192
• Molecular Formula: C34H39FN2O10S
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.23
• IUPAC Name: 3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES: COc1cc(OC)c2c(=O)c(OCCCCN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C34H39FN2O10S/c1-41-24-20-26(42-2)30-27(21-24)47-32(22-18-28(43-3)33(45-5)29(19-22)44-4)34(31(30)38)46-17-7-6-12-36-13-15-37(16-14-36)48(39,40)25-10-8-23(35)9-11-25/h8-11,18-21H,6-7,12-17H2,1-5H3
• InChIKey: UBFNQEUJNJDHSV-UHFFFAOYSA-N
• XLogP: 4.81
• 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	686.76
LogP ≤ 5	4.81
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 3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The IUPAC name of 3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 175510192) is 3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

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

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

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

The InChIKey is UBFNQEUJNJDHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O10S/c1-41-24-20-26(42-2)30-27(21-24)47-32(22-18-28(43-3)33(45-5)29(19-22)44-4)34(31(30)38)46-17-7-6-12-36-13-15-37(16-14-36)48(39,40)25-10-8-23(35)9-11-25/h8-11,18-21H,6-7,12-17H2,1-5H3.

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

3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 686.76 g/mol, XLogP of 4.81, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 175510192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).