methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate

C32H31FN2O12S2 — CID 163213528

About methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate

methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate (PubChem CID 163213528) has the molecular formula C32H31FN2O12S2 and a molecular weight of 718.73 g/mol. Its IUPAC name is methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate
• PubChem CID: 163213528
• Molecular Formula: C32H31FN2O12S2
• Molecular Weight: 718.73 g/mol
• Exact Mass: 718.13
• IUPAC Name: methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate
• SMILES: COc1cc(OC)c2c(=O)c(OCCCSc3nnc(-c4c(F)cccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C32H31FN2O12S2/c1-39-18-15-20(40-2)26-21(16-18)46-28(17-13-22(41-3)29(43-5)23(14-17)42-4)30(27(26)36)45-11-8-12-48-32-35-34-31(47-32)25-19(33)9-7-10-24(25)49(37,38)44-6/h7,9-10,13-16H,8,11-12H2,1-6H3
• InChIKey: ZCQBUKHMOHDWOA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 167.88 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate?

The IUPAC name of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate (CID 163213528) is methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate.

What is the SMILES notation for methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate?

The canonical SMILES for methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate is COc1cc(OC)c2c(=O)c(OCCCSc3nnc(-c4c(F)cccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.

What is the InChIKey of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate?

The InChIKey is ZCQBUKHMOHDWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O12S2/c1-39-18-15-20(40-2)26-21(16-18)46-28(17-13-22(41-3)29(43-5)23(14-17)42-4)30(27(26)36)45-11-8-12-48-32-35-34-31(47-32)25-19(33)9-7-10-24(25)49(37,38)44-6/h7,9-10,13-16H,8,11-12H2,1-6H3.

What are the key properties of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate?

methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate has a molecular weight of 718.73 g/mol, XLogP of 5.59, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate is sourced from PubChem (CID 163213528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).