methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate

C26H28FN3O7S — CID 118609280

IUPACmethyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cc(NS(C)(=O)=O)ccc1/C=C/c1c(F)c(-n2ccc(=O)[nH]c2=O)cc(C(C)(C)C)c1OC
InChIInChI=1S/C26H28FN3O7S/c1-26(2,3)19-14-20(30-12-11-21(31)28-25(30)33)22(27)17(23(19)36-4)10-8-15-7-9-16(29-38(6,34)35)13-18(15)24(32)37-5/h7-14,29H,1-6H3,(H,28,31,33)/b10-8+
InChIKeyOZGPUQQLKRWQNK-CSKARUKUSA-N
MW545.59 g/mol
LogP3.30
Rot. Bonds7

About methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate

methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate (PubChem CID 118609280) has the molecular formula C26H28FN3O7S and a molecular weight of 545.59 g/mol. Its IUPAC name is methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate
PubChem CID118609280
Molecular FormulaC26H28FN3O7S
Molecular Weight545.59 g/mol
Exact Mass545.16
IUPAC Namemethyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cc(NS(C)(=O)=O)ccc1/C=C/c1c(F)c(-n2ccc(=O)[nH]c2=O)cc(C(C)(C)C)c1OC
InChIInChI=1S/C26H28FN3O7S/c1-26(2,3)19-14-20(30-12-11-21(31)28-25(30)33)22(27)17(23(19)36-4)10-8-15-7-9-16(29-38(6,34)35)13-18(15)24(32)37-5/h7-14,29H,1-6H3,(H,28,31,33)/b10-8+
InChIKeyOZGPUQQLKRWQNK-CSKARUKUSA-N
XLogP3.30
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate?
The IUPAC name of methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate (CID 118609280) is methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate.
What is the SMILES notation for methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate?
The canonical SMILES for methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate is COC(=O)c1cc(NS(C)(=O)=O)ccc1/C=C/c1c(F)c(-n2ccc(=O)[nH]c2=O)cc(C(C)(C)C)c1OC.
What is the InChIKey of methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate?
The InChIKey is OZGPUQQLKRWQNK-CSKARUKUSA-N. The full InChI is InChI=1S/C26H28FN3O7S/c1-26(2,3)19-14-20(30-12-11-21(31)28-25(30)33)22(27)17(23(19)36-4)10-8-15-7-9-16(29-38(6,34)35)13-18(15)24(32)37-5/h7-14,29H,1-6H3,(H,28,31,33)/b10-8+.
What are the key properties of methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate?
methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate has a molecular weight of 545.59 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate is sourced from PubChem (CID 118609280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).