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

C33H33FN2O12S2 — CID 163213523

IUPACmethyl 2-[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(-c4c(F)cccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H33FN2O12S2/c1-40-19-16-21(41-2)27-22(17-19)47-29(18-14-23(42-3)30(44-5)24(15-18)43-4)31(28(27)37)46-12-7-8-13-49-33-36-35-32(48-33)26-20(34)10-9-11-25(26)50(38,39)45-6/h9-11,14-17H,7-8,12-13H2,1-6H3
InChIKeyAYLISWGRLVVPLC-UHFFFAOYSA-N
MW732.76 g/mol
LogP5.98
Rot. Bonds16

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

methyl 2-[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 163213523) has the molecular formula C33H33FN2O12S2 and a molecular weight of 732.76 g/mol. Its IUPAC name is methyl 2-[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 Namemethyl 2-[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 CID163213523
Molecular FormulaC33H33FN2O12S2
Molecular Weight732.76 g/mol
Exact Mass732.15
IUPAC Namemethyl 2-[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(-c4c(F)cccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H33FN2O12S2/c1-40-19-16-21(41-2)27-22(17-19)47-29(18-14-23(42-3)30(44-5)24(15-18)43-4)31(28(27)37)46-12-7-8-13-49-33-36-35-32(48-33)26-20(34)10-9-11-25(26)50(38,39)45-6/h9-11,14-17H,7-8,12-13H2,1-6H3
InChIKeyAYLISWGRLVVPLC-UHFFFAOYSA-N
XLogP5.98
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.76
LogP ≤ 55.98
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[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 methyl 2-[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 163213523) is methyl 2-[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 methyl 2-[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 methyl 2-[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(-c4c(F)cccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of methyl 2-[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 AYLISWGRLVVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O12S2/c1-40-19-16-21(41-2)27-22(17-19)47-29(18-14-23(42-3)30(44-5)24(15-18)43-4)31(28(27)37)46-12-7-8-13-49-33-36-35-32(48-33)26-20(34)10-9-11-25(26)50(38,39)45-6/h9-11,14-17H,7-8,12-13H2,1-6H3.
What are the key properties of methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate?
methyl 2-[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 732.76 g/mol, XLogP of 5.98, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[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 163213523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).