tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate

C21H24N2O9 — CID 70181988

IUPACtert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate
SMILESCOC(=O)C(=CO)Oc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O9/c1-21(2,3)32-19(26)17-12(30-14(11-24)18(25)29-6)8-7-9-13(17)31-20-22-15(27-4)10-16(23-20)28-5/h7-11,24H,1-6H3
InChIKeyVJLRGEJFRCMRPH-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.19
Rot. Bonds8

About tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate

tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate (PubChem CID 70181988) has the molecular formula C21H24N2O9 and a molecular weight of 448.43 g/mol. Its IUPAC name is tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate
PubChem CID70181988
Molecular FormulaC21H24N2O9
Molecular Weight448.43 g/mol
Exact Mass448.15
IUPAC Nametert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate
SMILESCOC(=O)C(=CO)Oc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O9/c1-21(2,3)32-19(26)17-12(30-14(11-24)18(25)29-6)8-7-9-13(17)31-20-22-15(27-4)10-16(23-20)28-5/h7-11,24H,1-6H3
InChIKeyVJLRGEJFRCMRPH-UHFFFAOYSA-N
XLogP3.19
TPSA135.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The IUPAC name of tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate (CID 70181988) is tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate.
What is the SMILES notation for tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The canonical SMILES for tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate is COC(=O)C(=CO)Oc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The InChIKey is VJLRGEJFRCMRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O9/c1-21(2,3)32-19(26)17-12(30-14(11-24)18(25)29-6)8-7-9-13(17)31-20-22-15(27-4)10-16(23-20)28-5/h7-11,24H,1-6H3.
What are the key properties of tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate has a molecular weight of 448.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate is sourced from PubChem (CID 70181988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).