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

C32H31FN2O12S2 — CID 175223019

IUPAC[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(OS(=O)(=O)c4cccc(F)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H31FN2O12S2/c1-39-20-16-22(40-2)26-23(17-20)45-28(18-13-24(41-3)29(43-5)25(14-18)42-4)30(27(26)36)44-11-6-7-12-48-32-35-34-31(46-32)47-49(37,38)21-10-8-9-19(33)15-21/h8-10,13-17H,6-7,11-12H2,1-5H3
InChIKeyPRFXTJQYXTXKBP-UHFFFAOYSA-N
MW718.73 g/mol
LogP5.74
Rot. Bonds16

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

[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate (PubChem CID 175223019) has the molecular formula C32H31FN2O12S2 and a molecular weight of 718.73 g/mol. Its IUPAC name is [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate
PubChem CID175223019
Molecular FormulaC32H31FN2O12S2
Molecular Weight718.73 g/mol
Exact Mass718.13
IUPAC Name[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(OS(=O)(=O)c4cccc(F)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H31FN2O12S2/c1-39-20-16-22(40-2)26-23(17-20)45-28(18-13-24(41-3)29(43-5)25(14-18)42-4)30(27(26)36)44-11-6-7-12-48-32-35-34-31(46-32)47-49(37,38)21-10-8-9-19(33)15-21/h8-10,13-17H,6-7,11-12H2,1-5H3
InChIKeyPRFXTJQYXTXKBP-UHFFFAOYSA-N
XLogP5.74
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.73
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
The IUPAC name of [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate (CID 175223019) is [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate.
What is the SMILES notation for [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
The canonical SMILES for [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate is COc1cc(OC)c2c(=O)c(OCCCCSc3nnc(OS(=O)(=O)c4cccc(F)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
The InChIKey is PRFXTJQYXTXKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O12S2/c1-39-20-16-22(40-2)26-23(17-20)45-28(18-13-24(41-3)29(43-5)25(14-18)42-4)30(27(26)36)44-11-6-7-12-48-32-35-34-31(46-32)47-49(37,38)21-10-8-9-19(33)15-21/h8-10,13-17H,6-7,11-12H2,1-5H3.
What are the key properties of [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate has a molecular weight of 718.73 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate is sourced from PubChem (CID 175223019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).