5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C34H40N2O10S — CID 175510191

IUPAC5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCN3CCNC(S(=O)(=O)c4ccc(C)cc4)C3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C34H40N2O10S/c1-21-8-10-24(11-9-21)47(38,39)29-20-36(14-12-35-29)13-7-15-45-34-31(37)30-25(41-3)18-23(40-2)19-26(30)46-32(34)22-16-27(42-4)33(44-6)28(17-22)43-5/h8-11,16-19,29,35H,7,12-15,20H2,1-6H3
InChIKeyIGZOSBXKGXDYKU-UHFFFAOYSA-N
MW668.77 g/mol
LogP4.29
Rot. Bonds13

About 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 175510191) has the molecular formula C34H40N2O10S and a molecular weight of 668.77 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID175510191
Molecular FormulaC34H40N2O10S
Molecular Weight668.77 g/mol
Exact Mass668.24
IUPAC Name5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCN3CCNC(S(=O)(=O)c4ccc(C)cc4)C3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C34H40N2O10S/c1-21-8-10-24(11-9-21)47(38,39)29-20-36(14-12-35-29)13-7-15-45-34-31(37)30-25(41-3)18-23(40-2)19-26(30)46-32(34)22-16-27(42-4)33(44-6)28(17-22)43-5/h8-11,16-19,29,35H,7,12-15,20H2,1-6H3
InChIKeyIGZOSBXKGXDYKU-UHFFFAOYSA-N
XLogP4.29
TPSA135.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 54.29
H-Bond Donors ≤ 51
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 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 175510191) is 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCCCN3CCNC(S(=O)(=O)c4ccc(C)cc4)C3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is IGZOSBXKGXDYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O10S/c1-21-8-10-24(11-9-21)47(38,39)29-20-36(14-12-35-29)13-7-15-45-34-31(37)30-25(41-3)18-23(40-2)19-26(30)46-32(34)22-16-27(42-4)33(44-6)28(17-22)43-5/h8-11,16-19,29,35H,7,12-15,20H2,1-6H3.
What are the key properties of 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 668.77 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 175510191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).