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

C33H34N2O10S — CID 162355968

IUPAC5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H34N2O10S/c1-37-20-17-23(39-3)27-24(18-20)44-29(19-15-25(40-4)30(42-6)26(16-19)41-5)31(28(27)36)43-13-9-10-14-46-33-35-34-32(45-33)21-11-7-8-12-22(21)38-2/h7-8,11-12,15-18H,9-10,13-14H2,1-6H3
InChIKeyYCYFDFQTRYAICA-UHFFFAOYSA-N
MW650.71 g/mol
LogP6.51
Rot. Bonds15

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

5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 162355968) has the molecular formula C33H34N2O10S and a molecular weight of 650.71 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID162355968
Molecular FormulaC33H34N2O10S
Molecular Weight650.71 g/mol
Exact Mass650.19
IUPAC Name5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H34N2O10S/c1-37-20-17-23(39-3)27-24(18-20)44-29(19-15-25(40-4)30(42-6)26(16-19)41-5)31(28(27)36)43-13-9-10-14-46-33-35-34-32(45-33)21-11-7-8-12-22(21)38-2/h7-8,11-12,15-18H,9-10,13-14H2,1-6H3
InChIKeyYCYFDFQTRYAICA-UHFFFAOYSA-N
XLogP6.51
TPSA133.74 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 162355968) is 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is YCYFDFQTRYAICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O10S/c1-37-20-17-23(39-3)27-24(18-20)44-29(19-15-25(40-4)30(42-6)26(16-19)41-5)31(28(27)36)43-13-9-10-14-46-33-35-34-32(45-33)21-11-7-8-12-22(21)38-2/h7-8,11-12,15-18H,9-10,13-14H2,1-6H3.
What are the key properties of 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 650.71 g/mol, XLogP of 6.51, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 162355968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).