[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate

C23H22N2O4 — CID 11825312

IUPAC[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate
SMILESCc1cn(C/C=C\COC(=O)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N2O4/c1-17-16-25(23(28)24-21(17)26)14-8-9-15-29-22(27)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16,20H,14-15H2,1H3,(H,24,26,28)/b9-8-
InChIKeyZWKMAYWXOMWHPI-HJWRWDBZSA-N
MW390.44 g/mol
LogP2.78
Rot. Bonds7

About [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate

[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate (PubChem CID 11825312) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate
PubChem CID11825312
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate
SMILESCc1cn(C/C=C\COC(=O)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N2O4/c1-17-16-25(23(28)24-21(17)26)14-8-9-15-29-22(27)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16,20H,14-15H2,1H3,(H,24,26,28)/b9-8-
InChIKeyZWKMAYWXOMWHPI-HJWRWDBZSA-N
XLogP2.78
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate?
The IUPAC name of [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate (CID 11825312) is [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate.
What is the SMILES notation for [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate?
The canonical SMILES for [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate is Cc1cn(C/C=C\COC(=O)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate?
The InChIKey is ZWKMAYWXOMWHPI-HJWRWDBZSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-17-16-25(23(28)24-21(17)26)14-8-9-15-29-22(27)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16,20H,14-15H2,1H3,(H,24,26,28)/b9-8-.
What are the key properties of [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate?
[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate has a molecular weight of 390.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate is sourced from PubChem (CID 11825312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).