[4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate

C26H26N2O6 — CID 123741047

IUPAC[4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate
SMILESC=COC1C(C)C(COC(=O)c2ccc(-c3ccccc3)cc2)OC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C26H26N2O6/c1-4-32-22-17(3)21(34-24(22)28-14-16(2)23(29)27-26(28)31)15-33-25(30)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h4-14,17,21-22,24H,1,15H2,2-3H3,(H,27,29,31)
InChIKeyRNCLCEKIUVBBGJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.43
Rot. Bonds7

About [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate

[4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate (PubChem CID 123741047) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate.

Molecular Properties

Compound Name[4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate
PubChem CID123741047
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name[4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate
SMILESC=COC1C(C)C(COC(=O)c2ccc(-c3ccccc3)cc2)OC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C26H26N2O6/c1-4-32-22-17(3)21(34-24(22)28-14-16(2)23(29)27-26(28)31)15-33-25(30)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h4-14,17,21-22,24H,1,15H2,2-3H3,(H,27,29,31)
InChIKeyRNCLCEKIUVBBGJ-UHFFFAOYSA-N
XLogP3.43
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,6R,6aR)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-phenylbenzoate
CID 144735082
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 15476981
[3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 18458126
[(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate
CID 100995648
[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 134512130
[(2R,3R,4R,5R)-3,4-difluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 3000325
[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 10005546

Frequently Asked Questions

What is the IUPAC name of [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate?
The IUPAC name of [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate (CID 123741047) is [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate.
What is the SMILES notation for [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate?
The canonical SMILES for [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate is C=COC1C(C)C(COC(=O)c2ccc(-c3ccccc3)cc2)OC1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate?
The InChIKey is RNCLCEKIUVBBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-4-32-22-17(3)21(34-24(22)28-14-16(2)23(29)27-26(28)31)15-33-25(30)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h4-14,17,21-22,24H,1,15H2,2-3H3,(H,27,29,31).
What are the key properties of [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate?
[4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate has a molecular weight of 462.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 123741047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).