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

C32H31BrN2O9S — CID 162355972

IUPAC3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4Br)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H31BrN2O9S/c1-37-19-16-22(38-2)26-23(17-19)43-28(18-14-24(39-3)29(41-5)25(15-18)40-4)30(27(26)36)42-12-8-9-13-45-32-35-34-31(44-32)20-10-6-7-11-21(20)33/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3
InChIKeyJISYUWRZBIFJGX-UHFFFAOYSA-N
MW699.58 g/mol
LogP7.27
Rot. Bonds14

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

3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 162355972) has the molecular formula C32H31BrN2O9S and a molecular weight of 699.58 g/mol. Its IUPAC name is 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID162355972
Molecular FormulaC32H31BrN2O9S
Molecular Weight699.58 g/mol
Exact Mass698.09
IUPAC Name3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4Br)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H31BrN2O9S/c1-37-19-16-22(38-2)26-23(17-19)43-28(18-14-24(39-3)29(41-5)25(15-18)40-4)30(27(26)36)42-12-8-9-13-45-32-35-34-31(44-32)20-10-6-7-11-21(20)33/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3
InChIKeyJISYUWRZBIFJGX-UHFFFAOYSA-N
XLogP7.27
TPSA124.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.58
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 162355972) is 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4Br)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is JISYUWRZBIFJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN2O9S/c1-37-19-16-22(38-2)26-23(17-19)43-28(18-14-24(39-3)29(41-5)25(15-18)40-4)30(27(26)36)42-12-8-9-13-45-32-35-34-31(44-32)20-10-6-7-11-21(20)33/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3.
What are the key properties of 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 699.58 g/mol, XLogP of 7.27, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 162355972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).