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

C31H28F2N2O9S — CID 162355988

IUPAC3-[3-[[5-(2,4-difluorophenyl)-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)cc4F)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H28F2N2O9S/c1-37-18-14-21(38-2)25-22(15-18)43-27(16-11-23(39-3)28(41-5)24(12-16)40-4)29(26(25)36)42-9-6-10-45-31-35-34-30(44-31)19-8-7-17(32)13-20(19)33/h7-8,11-15H,6,9-10H2,1-5H3
InChIKeyLXQQXFOEJQOMIO-UHFFFAOYSA-N
MW642.63 g/mol
LogP6.39
Rot. Bonds13

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

3-[3-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 162355988) has the molecular formula C31H28F2N2O9S and a molecular weight of 642.63 g/mol. Its IUPAC name is 3-[3-[[5-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID162355988
Molecular FormulaC31H28F2N2O9S
Molecular Weight642.63 g/mol
Exact Mass642.15
IUPAC Name3-[3-[[5-(2,4-difluorophenyl)-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)cc4F)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H28F2N2O9S/c1-37-18-14-21(38-2)25-22(15-18)43-27(16-11-23(39-3)28(41-5)24(12-16)40-4)29(26(25)36)42-9-6-10-45-31-35-34-30(44-31)19-8-7-17(32)13-20(19)33/h7-8,11-15H,6,9-10H2,1-5H3
InChIKeyLXQQXFOEJQOMIO-UHFFFAOYSA-N
XLogP6.39
TPSA124.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 56.39
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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 162355988) is 3-[3-[[5-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)cc4F)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 3-[3-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is LXQQXFOEJQOMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O9S/c1-37-18-14-21(38-2)25-22(15-18)43-27(16-11-23(39-3)28(41-5)24(12-16)40-4)29(26(25)36)42-9-6-10-45-31-35-34-30(44-31)19-8-7-17(32)13-20(19)33/h7-8,11-15H,6,9-10H2,1-5H3.
What are the key properties of 3-[3-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
3-[3-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 642.63 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 162355988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).