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

C34H39FN2O10S — CID 155776413

IUPAC3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCCCC(Oc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(OC)cc(OC)c2c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H39FN2O10S/c1-7-8-29(36-13-15-37(16-14-36)48(39,40)24-11-9-22(35)10-12-24)47-34-31(38)30-25(42-3)19-23(41-2)20-26(30)46-32(34)21-17-27(43-4)33(45-6)28(18-21)44-5/h9-12,17-20,29H,7-8,13-16H2,1-6H3
InChIKeyLNARRRYCWZOKSV-UHFFFAOYSA-N
MW686.76 g/mol
LogP5.15
Rot. Bonds13

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

3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 155776413) has the molecular formula C34H39FN2O10S and a molecular weight of 686.76 g/mol. Its IUPAC name is 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID155776413
Molecular FormulaC34H39FN2O10S
Molecular Weight686.76 g/mol
Exact Mass686.23
IUPAC Name3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCCCC(Oc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(OC)cc(OC)c2c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H39FN2O10S/c1-7-8-29(36-13-15-37(16-14-36)48(39,40)24-11-9-22(35)10-12-24)47-34-31(38)30-25(42-3)19-23(41-2)20-26(30)46-32(34)21-17-27(43-4)33(45-6)28(18-21)44-5/h9-12,17-20,29H,7-8,13-16H2,1-6H3
InChIKeyLNARRRYCWZOKSV-UHFFFAOYSA-N
XLogP5.15
TPSA126.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 175510192
5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 175510183
3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 174051115
5,7-dimethoxy-3-[3-[3-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 175510191
[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate
CID 175124931
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 175086256
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 998107
3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-8-methylquinazolin-4-one
CID 175398986
3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine
CID 121060832
methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-fluorobenzenesulfonate
CID 163213523

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 155776413) is 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is CCCC(Oc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(OC)cc(OC)c2c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is LNARRRYCWZOKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O10S/c1-7-8-29(36-13-15-37(16-14-36)48(39,40)24-11-9-22(35)10-12-24)47-34-31(38)30-25(42-3)19-23(41-2)20-26(30)46-32(34)21-17-27(43-4)33(45-6)28(18-21)44-5/h9-12,17-20,29H,7-8,13-16H2,1-6H3.
What are the key properties of 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 686.76 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 155776413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).