[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate

C35H35BrCl2N2O13 — CID 88740841

IUPAC[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(Oc1ccc(Cl)cc1)C(=O)C(O)[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)C(OC(=O)C(C)C)Oc1ccc(Cl)cc1
InChIInChI=1S/C35H35BrCl2N2O13/c1-17(2)30(45)52-32(49-22-9-5-20(37)6-10-22)26(42)25(41)28-35(48,15-24(51-28)40-16-19(13-14-36)29(44)39-34(40)47)27(43)33(53-31(46)18(3)4)50-23-11-7-21(38)8-12-23/h5-14,16-18,24-25,28,32-33,41,48H,15H2,1-4H3,(H,39,44,47)/b14-13+/t24-,25?,28-,32?,33?,35-/m1/s1
InChIKeyKOXFJHIUVQHFRS-OFBQFLSWSA-N
MW842.48 g/mol
LogP3.94
Rot. Bonds15

About [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate

[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate (PubChem CID 88740841) has the molecular formula C35H35BrCl2N2O13 and a molecular weight of 842.48 g/mol. Its IUPAC name is [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate
PubChem CID88740841
Molecular FormulaC35H35BrCl2N2O13
Molecular Weight842.48 g/mol
Exact Mass840.07
IUPAC Name[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(Oc1ccc(Cl)cc1)C(=O)C(O)[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)C(OC(=O)C(C)C)Oc1ccc(Cl)cc1
InChIInChI=1S/C35H35BrCl2N2O13/c1-17(2)30(45)52-32(49-22-9-5-20(37)6-10-22)26(42)25(41)28-35(48,15-24(51-28)40-16-19(13-14-36)29(44)39-34(40)47)27(43)33(53-31(46)18(3)4)50-23-11-7-21(38)8-12-23/h5-14,16-18,24-25,28,32-33,41,48H,15H2,1-4H3,(H,39,44,47)/b14-13+/t24-,25?,28-,32?,33?,35-/m1/s1
InChIKeyKOXFJHIUVQHFRS-OFBQFLSWSA-N
XLogP3.94
TPSA209.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate?
The IUPAC name of [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate (CID 88740841) is [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate.
What is the SMILES notation for [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate?
The canonical SMILES for [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate is CC(C)C(=O)OC(Oc1ccc(Cl)cc1)C(=O)C(O)[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)C(OC(=O)C(C)C)Oc1ccc(Cl)cc1.
What is the InChIKey of [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate?
The InChIKey is KOXFJHIUVQHFRS-OFBQFLSWSA-N. The full InChI is InChI=1S/C35H35BrCl2N2O13/c1-17(2)30(45)52-32(49-22-9-5-20(37)6-10-22)26(42)25(41)28-35(48,15-24(51-28)40-16-19(13-14-36)29(44)39-34(40)47)27(43)33(53-31(46)18(3)4)50-23-11-7-21(38)8-12-23/h5-14,16-18,24-25,28,32-33,41,48H,15H2,1-4H3,(H,39,44,47)/b14-13+/t24-,25?,28-,32?,33?,35-/m1/s1.
What are the key properties of [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate?
[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate has a molecular weight of 842.48 g/mol, XLogP of 3.94, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-(4-chlorophenoxy)-2-(2-methylpropanoyloxy)acetyl]-3-hydroxyoxolan-2-yl]-1-(4-chlorophenoxy)-3-hydroxy-2-oxopropyl] 2-methylpropanoate is sourced from PubChem (CID 88740841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).