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

C31H29FN2O12S2 — CID 175223023

IUPAC[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(OS(=O)(=O)c4cccc(F)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H29FN2O12S2/c1-38-19-15-21(39-2)25-22(16-19)44-27(17-12-23(40-3)28(42-5)24(13-17)41-4)29(26(25)35)43-10-7-11-47-31-34-33-30(45-31)46-48(36,37)20-9-6-8-18(32)14-20/h6,8-9,12-16H,7,10-11H2,1-5H3
InChIKeyNBWOSMGVWJDGCE-UHFFFAOYSA-N
MW704.71 g/mol
LogP5.35
Rot. Bonds15

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

[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 175223023) has the molecular formula C31H29FN2O12S2 and a molecular weight of 704.71 g/mol. Its IUPAC name is [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[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 CID175223023
Molecular FormulaC31H29FN2O12S2
Molecular Weight704.71 g/mol
Exact Mass704.11
IUPAC Name[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(OS(=O)(=O)c4cccc(F)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H29FN2O12S2/c1-38-19-15-21(39-2)25-22(16-19)44-27(17-12-23(40-3)28(42-5)24(13-17)41-4)29(26(25)35)43-10-7-11-47-31-34-33-30(45-31)46-48(36,37)20-9-6-8-18(32)14-20/h6,8-9,12-16H,7,10-11H2,1-5H3
InChIKeyNBWOSMGVWJDGCE-UHFFFAOYSA-N
XLogP5.35
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 55.35
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 [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate with MolForge

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Related Compounds

CID 141479021
CID 141479021
CID 163213523
CID 163213523
CID 163213528
CID 163213528
CID 175223019
CID 175223019
CID 175513614
CID 175513614
CID 163213511
CID 163213511
CID 163213518
CID 163213518
CID 163213519
CID 163213519
CID 163213520
CID 163213520
CID 175222300
CID 175222300
CID 175222302
CID 175222302
CID 175222303
CID 175222303

Frequently Asked Questions

What is the IUPAC name of [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 [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 175223023) is [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 [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 [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(OS(=O)(=O)c4cccc(F)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of [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 NBWOSMGVWJDGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O12S2/c1-38-19-15-21(39-2)25-22(16-19)44-27(17-12-23(40-3)28(42-5)24(13-17)41-4)29(26(25)35)43-10-7-11-47-31-34-33-30(45-31)46-48(36,37)20-9-6-8-18(32)14-20/h6,8-9,12-16H,7,10-11H2,1-5H3.
What are the key properties of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
[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 704.71 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 175223023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).