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

C35H38N2O12S — CID 162355971

IUPAC5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C35H38N2O12S/c1-39-21-17-22(40-2)28-23(18-21)48-30(19-13-24(41-3)31(45-7)25(14-19)42-4)33(29(28)38)47-11-9-10-12-50-35-37-36-34(49-35)20-15-26(43-5)32(46-8)27(16-20)44-6/h13-18H,9-12H2,1-8H3
InChIKeyUSSJXSZNQPOHQI-UHFFFAOYSA-N
MW710.76 g/mol
LogP6.53
Rot. Bonds17

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

5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one (PubChem CID 162355971) has the molecular formula C35H38N2O12S and a molecular weight of 710.76 g/mol. Its IUPAC name is 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one
PubChem CID162355971
Molecular FormulaC35H38N2O12S
Molecular Weight710.76 g/mol
Exact Mass710.21
IUPAC Name5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C35H38N2O12S/c1-39-21-17-22(40-2)28-23(18-21)48-30(19-13-24(41-3)31(45-7)25(14-19)42-4)33(29(28)38)47-11-9-10-12-50-35-37-36-34(49-35)20-15-26(43-5)32(46-8)27(16-20)44-6/h13-18H,9-12H2,1-8H3
InChIKeyUSSJXSZNQPOHQI-UHFFFAOYSA-N
XLogP6.53
TPSA152.20 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one?
The IUPAC name of 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one (CID 162355971) is 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one?
The canonical SMILES for 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one is COc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one?
The InChIKey is USSJXSZNQPOHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O12S/c1-39-21-17-22(40-2)28-23(18-21)48-30(19-13-24(41-3)31(45-7)25(14-19)42-4)33(29(28)38)47-11-9-10-12-50-35-37-36-34(49-35)20-15-26(43-5)32(46-8)27(16-20)44-6/h13-18H,9-12H2,1-8H3.
What are the key properties of 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one?
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one has a molecular weight of 710.76 g/mol, XLogP of 6.53, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butoxy]chromen-4-one is sourced from PubChem (CID 162355971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).