3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C31H29FN2O9S — CID 162355975

IUPAC3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(-c4ccc(F)cc4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H29FN2O9S/c1-36-20-15-21(37-2)25-22(16-20)42-27(18-13-23(38-3)28(40-5)24(14-18)39-4)29(26(25)35)41-11-6-12-44-31-34-33-30(43-31)17-7-9-19(32)10-8-17/h7-10,13-16H,6,11-12H2,1-5H3
InChIKeyBGWSPJIIPRVPHN-UHFFFAOYSA-N
MW624.64 g/mol
LogP6.25
Rot. Bonds13

About 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 162355975) has the molecular formula C31H29FN2O9S and a molecular weight of 624.64 g/mol. Its IUPAC name is 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID162355975
Molecular FormulaC31H29FN2O9S
Molecular Weight624.64 g/mol
Exact Mass624.16
IUPAC Name3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(-c4ccc(F)cc4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H29FN2O9S/c1-36-20-15-21(37-2)25-22(16-20)42-27(18-13-23(38-3)28(40-5)24(14-18)39-4)29(26(25)35)41-11-6-12-44-31-34-33-30(43-31)17-7-9-19(32)10-8-17/h7-10,13-16H,6,11-12H2,1-5H3
InChIKeyBGWSPJIIPRVPHN-UHFFFAOYSA-N
XLogP6.25
TPSA124.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 162355975) is 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCCCSc3nnc(-c4ccc(F)cc4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is BGWSPJIIPRVPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O9S/c1-36-20-15-21(37-2)25-22(16-20)42-27(18-13-23(38-3)28(40-5)24(14-18)39-4)29(26(25)35)41-11-6-12-44-31-34-33-30(43-31)17-7-9-19(32)10-8-17/h7-10,13-16H,6,11-12H2,1-5H3.
What are the key properties of 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 624.64 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 162355975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).